=== This is the CP2K Performance-Test === Already up to date. Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: 0f4c3be663d366d31f5e87b3e15a929b1755fd76 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001.rc2, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.0.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.0, # SIRIUS 7.3.2, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (15.12.2022) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001.rc2 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.0.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.0 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.3.2 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/01 job id: 43569182 --- Point --- name: 10 plot: h2o_32_ri_rpa_mp2 regex: Total RI-RPA Time= label: RI-RPA (8n/2r/6t) --- Point --- name: 11 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-RPA (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/02 job id: 43569184 --- Point --- name: 20 plot: h2o_32_ri_rpa_mp2 regex: Total MP2 Time= label: RI-MP2 (8n/6r/2t) --- Point --- name: 21 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-MP2 (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/03 job id: 43569188 --- Point --- name: 100 plot: h2o_64_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 101 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/04 job id: 43569189 --- Point --- name: 102 plot: h2o_64_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 103 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/05 job id: 43569192 --- Point --- name: 104 plot: h2o_64_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 105 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/06 job id: 43569193 --- Point --- name: 106 plot: h2o_64_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 107 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/07 job id: 43569196 --- Point --- name: 108 plot: h2o_64_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 109 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/08 job id: 43569197 --- Point --- name: 110 plot: h2o_64_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 111 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/09 job id: 43569199 --- Point --- name: 200 plot: h2o_128_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 201 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/10 job id: 43569200 --- Point --- name: 202 plot: h2o_128_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 203 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/11 job id: 43569201 --- Point --- name: 204 plot: h2o_128_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 205 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/12 job id: 43569202 --- Point --- name: 206 plot: h2o_128_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 207 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/13 job id: 43569203 --- Point --- name: 208 plot: h2o_128_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 209 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/14 job id: 43569204 --- Point --- name: 210 plot: h2o_128_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 211 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/15 job id: 43569205 --- Point --- name: 400 plot: h2o_256_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 401 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/16 job id: 43569206 --- Point --- name: 402 plot: h2o_256_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 403 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/17 job id: 43569208 --- Point --- name: 404 plot: h2o_256_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 405 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/18 job id: 43569209 --- Point --- name: 406 plot: h2o_256_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 407 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/19 job id: 43569210 --- Point --- name: 408 plot: h2o_256_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 409 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/20 job id: 43569211 --- Point --- name: 410 plot: h2o_256_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 411 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/21 job id: 43569212 --- Point --- name: 500 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/12r/1t) --- Point --- name: 501 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/22 job id: 43569213 --- Point --- name: 502 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/6r/2t) --- Point --- name: 503 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/23 job id: 43569214 --- Point --- name: 504 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/4r/3t) --- Point --- name: 505 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/24 job id: 43569215 --- Point --- name: 506 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/3r/4t) --- Point --- name: 507 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/25 job id: 43569216 --- Point --- name: 508 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/2r/6t) --- Point --- name: 509 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/26 job id: 43569218 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.028 0.042 133.120 133.121 farming_run 1 2.0 132.624 132.626 133.072 133.074 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 4194304 0.0% 0.0% 100.0% flops 14 x 32 x 32 154140672 0.0% 0.0% 100.0% flops 29 x 32 x 32 159645696 0.0% 0.0% 100.0% flops 14 x 14 x 32 208732160 0.0% 0.0% 100.0% flops 29 x 14 x 32 212860928 0.0% 0.0% 100.0% flops 14 x 29 x 32 212860928 0.0% 0.0% 100.0% flops 29 x 29 x 32 227352576 0.0% 0.0% 100.0% flops 14 x 32 x 14 896801644032 0.0% 0.0% 100.0% flops 29 x 32 x 14 928925089792 0.0% 0.0% 100.0% flops 14 x 32 x 29 928925089792 0.0% 0.0% 100.0% flops 29 x 32 x 29 962100985856 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693169221632 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753639550976 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.164741E+12 0.0% 0.0% 100.0% flops max/rank 447.801317E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249492158 0.0% 0.0% 100.0% number of processed stacks 164328 0.0% 0.0% 100.0% average stack size 0.0 0.0 1518.3 marketing flops 7.165779E+12 ------------------------------------------------------------------------------- # multiplications 1160 max memory usage/rank 1.455604E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 228 1113141. MP_Allreduce 485 2282278. MP_Sync 27 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 8 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.025 115.722 115.723 qs_energies 1 2.0 0.000 0.000 115.508 115.509 mp2_main 1 3.0 0.000 0.000 113.593 113.594 mp2_gpw_main 1 4.0 0.020 0.026 112.769 112.771 mp2_ri_gpw_compute_in 1 5.0 0.173 0.196 93.742 94.131 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.005 55.502 55.892 mp2_eri_3c_integrate_gpw 272 7.0 0.153 0.170 41.822 47.176 get_2c_integrals 1 6.0 0.001 0.013 37.353 38.044 integrate_v_rspace 273 8.0 0.442 0.487 25.163 30.288 pw_transfer 6555 10.6 0.377 0.394 27.507 28.274 fft_wrap_pw1pw2 5465 11.4 0.044 0.046 26.167 26.822 grid_integrate_task_list 273 9.0 20.960 26.588 20.960 26.588 fft_wrap_pw1pw2_100 2178 12.4 1.219 1.426 23.728 24.381 compute_2c_integrals 1 7.0 0.022 0.023 19.756 19.756 compute_2c_integrals_loop_lm 1 8.0 0.003 0.005 18.975 19.444 mp2_eri_2c_integrate_gpw 1 9.0 2.372 2.436 18.972 19.443 rpa_ri_compute_en 1 5.0 0.004 0.005 18.920 19.128 cp_fm_cholesky_decompose 12 8.2 17.607 18.272 17.607 18.272 cholesky_decomp 1 7.0 0.000 0.000 16.445 17.100 fft3d_s 5443 13.4 16.239 16.695 16.261 16.717 ao_to_mo_and_store_B_mult_1 272 7.0 10.846 15.561 10.846 15.561 calculate_wavefunction 272 8.0 5.411 5.579 12.575 13.157 rpa_num_int 1 6.0 0.001 0.007 10.597 10.606 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.580 10.581 calc_mat_Q 8 8.0 0.000 0.000 9.371 9.470 contract_S_to_Q 8 9.0 0.000 0.000 8.791 8.887 calc_potential_gpw 544 9.5 0.005 0.006 8.269 8.711 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.274 8.594 parallel_gemm_fm 14 9.1 0.000 0.000 8.380 8.454 parallel_gemm_fm_cosma 14 10.1 8.380 8.454 8.380 8.454 potential_pw2rs 545 10.0 0.107 0.110 7.745 8.441 create_integ_mat 1 6.0 0.014 0.026 7.835 7.845 collocate_single_gaussian 272 10.0 0.041 0.043 7.508 7.762 array2fm 1 7.0 0.000 0.000 6.700 7.258 pw_scatter_s 2720 13.7 4.434 4.590 4.434 4.590 pw_gather_s 2722 13.2 3.904 4.344 3.904 4.344 array2fm_buffer_send 1 8.0 2.943 3.131 2.943 3.131 pw_poisson_solve 545 10.5 1.127 1.172 2.171 2.413 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=112.770176, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2728.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.041 397.324 397.326 farming_run 1 2.0 396.355 396.363 397.281 397.283 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.220919E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 703 408373. MP_Allreduce 1821 23730. MP_Sync 38 MP_Alltoall 77 9739996. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.031 209.746 209.747 qs_energies 1 2.0 0.000 0.000 209.522 209.527 scf_env_do_scf 1 3.0 0.000 0.000 106.192 106.192 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.265 105.273 rebuild_ks_matrix 4 6.0 0.000 0.000 105.264 105.272 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.064 105.264 105.272 hfx_ks_matrix 4 8.0 0.001 0.001 104.890 104.893 integrate_four_center 4 9.0 0.144 0.454 104.889 104.892 mp2_main 1 3.0 0.000 0.000 103.043 103.048 mp2_gpw_main 1 4.0 0.044 0.068 102.085 102.094 integrate_four_center_main 4 10.0 0.150 0.645 96.707 99.130 integrate_four_center_bin 261 11.0 96.557 99.095 96.557 99.095 init_scf_loop 1 4.0 0.000 0.000 92.069 92.069 mp2_ri_gpw_compute_in 1 5.0 0.072 0.118 75.046 76.191 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.003 54.482 55.626 mp2_eri_3c_integrate_gpw 91 7.0 0.145 0.165 42.238 47.364 integrate_v_rspace 95 8.0 0.399 0.566 28.602 33.539 pw_transfer 2240 10.6 0.146 0.162 29.845 30.189 fft_wrap_pw1pw2 1868 11.4 0.017 0.019 28.870 29.232 grid_integrate_task_list 95 9.0 23.900 29.034 23.900 29.034 mp2_ri_gpw_compute_en 1 5.0 0.057 0.068 26.824 28.617 ao_to_mo_and_store_B_mult_1 91 7.0 10.560 27.090 10.560 27.090 fft_wrap_pw1pw2_100 730 12.4 1.256 1.435 26.599 26.990 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.848 1.913 25.005 25.016 get_2c_integrals 1 6.0 0.005 0.024 20.450 20.508 compute_2c_integrals 1 7.0 0.012 0.026 19.417 19.444 compute_2c_integrals_loop_lm 1 8.0 0.009 0.014 18.814 19.247 mp2_eri_2c_integrate_gpw 1 9.0 1.753 1.857 18.806 19.232 fft3d_s 1823 13.4 18.396 18.771 18.410 18.784 scf_env_do_scf_inner_loop 4 4.0 0.000 0.000 14.118 14.118 calculate_wavefunction 91 8.0 2.023 2.065 9.745 10.020 mp2_ri_gpw_compute_en_expansio 172 7.0 0.559 0.585 8.756 9.123 potential_pw2rs 186 10.0 0.033 0.034 8.608 9.103 local_gemm 172 8.0 8.196 8.576 8.196 8.576 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.209 8.514 mp2_ri_gpw_compute_en_comm 22 7.0 0.503 0.536 8.013 8.357 calc_potential_gpw 182 9.5 0.002 0.002 7.900 8.162 collocate_single_gaussian 91 10.0 0.021 0.068 7.847 8.080 mp2_ri_gpw_compute_en_ener 172 7.0 6.343 6.430 6.343 6.430 mp_sendrecv_dm3 2068 8.0 6.043 6.393 6.043 6.393 mp_sync 38 10.4 2.872 5.775 2.872 5.775 pw_gather_s 912 13.2 4.914 5.271 4.914 5.271 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.083090, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1508.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.419584E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 271. MP_Sync 580 MP_Alltoall 2083 592243. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.053 53.451 53.452 qs_mol_dyn_low 1 2.0 0.004 0.012 53.191 53.198 qs_forces 11 3.9 0.002 0.002 53.115 53.117 qs_energies 11 4.9 0.001 0.001 51.647 51.658 scf_env_do_scf 11 5.9 0.000 0.001 45.534 45.534 scf_env_do_scf_inner_loop 108 6.5 0.002 0.007 43.395 43.395 dbcsr_multiply_generic 2286 12.5 0.095 0.098 34.442 34.986 qs_scf_new_mos 108 7.5 0.000 0.001 33.274 33.596 qs_scf_loop_do_ot 108 8.5 0.000 0.001 33.274 33.596 ot_scf_mini 108 9.5 0.002 0.002 31.527 31.750 multiply_cannon 2286 13.5 0.183 0.191 26.479 28.404 multiply_cannon_loop 2286 14.5 1.498 1.575 25.754 27.671 velocity_verlet 10 3.0 0.001 0.001 26.466 26.467 ot_mini 108 10.5 0.001 0.001 20.170 20.415 qs_ot_get_derivative 108 11.5 0.001 0.001 17.129 17.323 mp_waitall_1 245248 16.5 9.113 16.064 9.113 16.064 multiply_cannon_metrocomm3 54864 15.5 0.067 0.073 6.381 14.183 multiply_cannon_multrec 54864 15.5 4.184 6.553 7.597 11.053 rebuild_ks_matrix 119 8.3 0.000 0.000 7.877 8.012 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 7.877 8.012 mp_sum_l 7207 12.9 5.949 7.773 5.949 7.773 multiply_cannon_sync_h2d 54864 15.5 5.820 7.535 5.820 7.535 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.965 7.086 qs_ot_get_p 119 10.4 0.001 0.001 6.570 6.916 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.859 6.315 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 5.686 5.798 init_scf_run 11 5.9 0.000 0.001 4.867 4.867 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.867 4.867 dbcsr_mm_accdrv_process 76910 16.1 1.166 1.818 3.336 4.736 sum_up_and_integrate 119 10.3 0.012 0.014 4.496 4.505 integrate_v_rspace 119 11.3 0.002 0.002 4.484 4.494 qs_rho_update_rho_low 119 7.7 0.000 0.001 4.152 4.297 calculate_rho_elec 119 8.7 0.011 0.016 4.152 4.297 qs_ot_p2m_diag 50 11.0 0.004 0.006 3.737 3.836 multiply_cannon_metrocomm1 54864 15.5 0.051 0.056 2.011 3.473 calculate_dm_sparse 119 9.5 0.000 0.000 2.957 3.101 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.891 3.100 apply_single 119 13.6 0.000 0.000 2.891 3.100 rs_pw_transfer 974 11.9 0.011 0.012 2.811 2.940 jit_kernel_multiply 13 15.8 2.108 2.868 2.108 2.868 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.862 2.862 ot_diis_step 108 11.5 0.006 0.006 2.699 2.700 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.599 2.688 calculate_first_density_matrix 1 7.0 0.000 0.001 2.664 2.670 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.647 2.647 cp_fm_redistribute_end 50 14.0 2.407 2.623 2.412 2.624 cp_fm_diag_elpa_base 50 14.0 0.210 2.531 0.211 2.542 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.379 2.381 density_rs2pw 119 9.7 0.004 0.004 2.186 2.299 acc_transpose_blocks 54864 15.5 0.230 0.249 1.745 2.180 wfi_extrapolate 11 7.9 0.001 0.001 2.136 2.136 init_scf_loop 11 6.9 0.000 0.000 2.122 2.123 grid_integrate_task_list 119 12.3 2.010 2.110 2.010 2.110 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.051 2.096 mp_sum_d 4125 12.0 1.466 2.091 1.466 2.091 potential_pw2rs 119 12.3 0.004 0.004 1.878 1.895 make_m2s 4572 13.5 0.055 0.057 1.728 1.770 pw_transfer 1439 11.6 0.051 0.056 1.666 1.739 make_images 4572 14.5 0.132 0.138 1.643 1.687 fft_wrap_pw1pw2 1201 12.6 0.006 0.007 1.591 1.666 mp_alltoall_d11v 2130 13.8 1.386 1.563 1.386 1.563 fft3d_ps 1201 14.6 0.357 0.463 1.369 1.439 mp_waitany 12084 13.8 1.257 1.414 1.257 1.414 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.374 1.393 grid_collocate_task_list 119 9.7 1.285 1.359 1.285 1.359 fft_wrap_pw1pw2_140 487 13.2 0.080 0.093 1.216 1.292 dbcsr_dot_sd 1205 11.9 0.047 0.058 0.809 1.199 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=53.452000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.181818, yerr=1.113404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.042496E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 104 MP_Alltoall 2060 2029938. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.062 0.078 39.578 39.580 qs_mol_dyn_low 1 2.0 0.004 0.009 39.119 39.128 qs_forces 11 3.9 0.002 0.002 39.062 39.063 qs_energies 11 4.9 0.001 0.007 37.351 37.355 scf_env_do_scf 11 5.9 0.001 0.001 32.096 32.097 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 29.498 29.499 dbcsr_multiply_generic 2286 12.5 0.100 0.102 21.540 21.883 qs_scf_new_mos 108 7.5 0.001 0.001 20.348 20.598 qs_scf_loop_do_ot 108 8.5 0.001 0.001 20.347 20.598 ot_scf_mini 108 9.5 0.003 0.006 19.431 19.607 velocity_verlet 10 3.0 0.001 0.002 18.500 18.500 multiply_cannon 2286 13.5 0.208 0.216 16.334 18.050 multiply_cannon_loop 2286 14.5 0.903 0.974 15.179 16.492 ot_mini 108 10.5 0.001 0.001 11.925 12.167 mp_waitall_1 200699 16.5 5.800 10.989 5.800 10.989 qs_ot_get_derivative 108 11.5 0.001 0.001 9.458 9.640 multiply_cannon_metrocomm3 27432 15.5 0.068 0.070 4.158 9.477 multiply_cannon_multrec 27432 15.5 1.974 4.296 5.853 8.530 rebuild_ks_matrix 119 8.3 0.000 0.000 7.271 7.419 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.016 7.271 7.419 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.412 6.545 dbcsr_mm_accdrv_process 47894 16.0 3.088 5.174 3.809 5.651 qs_ot_get_p 119 10.4 0.001 0.001 4.582 4.820 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.654 4.503 sum_up_and_integrate 119 10.3 0.024 0.027 4.277 4.285 integrate_v_rspace 119 11.3 0.002 0.002 4.252 4.262 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.050 4.122 apply_single 119 13.6 0.000 0.000 3.050 4.121 mp_sum_l 7207 12.9 2.149 4.033 2.149 4.033 init_scf_run 11 5.9 0.000 0.001 4.013 4.014 scf_env_initial_rho_setup 11 6.9 0.001 0.002 4.013 4.013 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.707 3.735 calculate_rho_elec 119 8.7 0.021 0.024 3.706 3.734 qs_ot_p2m_diag 50 11.0 0.009 0.013 3.061 3.080 make_m2s 4572 13.5 0.053 0.055 2.640 2.856 multiply_cannon_sync_h2d 27432 15.5 2.200 2.831 2.200 2.831 rs_pw_transfer 974 11.9 0.010 0.011 2.679 2.788 make_images 4572 14.5 0.200 0.238 2.550 2.764 cp_dbcsr_syevd 50 12.0 0.003 0.003 2.609 2.609 init_scf_loop 11 6.9 0.001 0.003 2.576 2.579 calculate_first_density_matrix 1 7.0 0.000 0.002 2.461 2.462 ot_diis_step 108 11.5 0.010 0.011 2.412 2.413 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.189 2.281 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.260 2.260 cp_fm_redistribute_end 50 14.0 1.868 2.231 1.872 2.232 cp_fm_diag_elpa_base 50 14.0 0.345 2.110 0.358 2.165 density_rs2pw 119 9.7 0.004 0.004 2.059 2.151 calculate_dm_sparse 119 9.5 0.000 0.000 2.054 2.135 potential_pw2rs 119 12.3 0.006 0.006 2.020 2.034 grid_integrate_task_list 119 12.3 1.825 1.919 1.825 1.919 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.908 1.910 pw_transfer 1439 11.6 0.063 0.067 1.863 1.898 fft_wrap_pw1pw2 1201 12.6 0.007 0.008 1.773 1.810 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.678 1.721 prepare_preconditioner 11 7.9 0.000 0.000 1.640 1.668 make_preconditioner 11 8.9 0.000 0.001 1.640 1.668 make_images_data 4572 15.5 0.045 0.051 1.193 1.605 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.527 1.586 jit_kernel_multiply 8 16.2 0.670 1.569 0.670 1.569 hybrid_alltoall_any 4725 16.4 0.050 0.111 1.027 1.522 fft3d_ps 1201 14.6 0.501 0.553 1.482 1.514 wfi_extrapolate 11 7.9 0.001 0.001 1.500 1.500 acc_transpose_blocks 27432 15.5 0.109 0.115 1.188 1.490 mp_alltoall_d11v 2130 13.8 1.259 1.445 1.259 1.445 fft_wrap_pw1pw2_140 487 13.2 0.075 0.083 1.352 1.389 mp_allgather_i34 2286 14.5 0.599 1.372 0.599 1.372 grid_collocate_task_list 119 9.7 1.239 1.300 1.239 1.300 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.253 1.260 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.209 1.252 mp_sum_d 4125 12.0 0.614 1.070 0.614 1.070 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 0.956 0.958 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.918 0.931 make_images_sizes 4572 15.5 0.005 0.005 0.624 0.899 mp_alltoall_i44 4572 16.5 0.619 0.895 0.619 0.895 acc_transpose_blocks_kernels 27432 16.5 0.181 0.270 0.656 0.863 rs_pw_transfer_PW2RS_50 119 14.3 0.589 0.609 0.790 0.851 mp_alltoall_z22v 1201 16.6 0.742 0.815 0.742 0.815 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=39.580000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=465.000000, yerr=1.651446 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 522.915840E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62660. MP_Allreduce 10225 303. MP_Sync 104 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_comm_split 50 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.053 34.002 34.005 qs_mol_dyn_low 1 2.0 0.003 0.005 33.628 33.635 qs_forces 11 3.9 0.003 0.013 33.567 33.568 qs_energies 11 4.9 0.005 0.020 31.969 31.973 scf_env_do_scf 11 5.9 0.006 0.041 26.672 26.673 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 23.701 23.703 dbcsr_multiply_generic 2286 12.5 0.094 0.098 17.200 17.295 velocity_verlet 10 3.0 0.004 0.010 15.945 15.947 qs_scf_new_mos 108 7.5 0.001 0.001 15.384 15.401 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.383 15.400 ot_scf_mini 108 9.5 0.003 0.004 14.641 14.657 multiply_cannon 2286 13.5 0.197 0.201 13.547 14.451 multiply_cannon_loop 2286 14.5 0.639 0.666 12.693 13.620 ot_mini 108 10.5 0.001 0.001 9.068 9.085 qs_ot_get_derivative 108 11.5 0.001 0.001 7.519 7.532 multiply_cannon_multrec 18288 15.5 1.943 2.934 7.022 7.393 rebuild_ks_matrix 119 8.3 0.000 0.000 6.635 6.667 qs_ks_build_kohn_sham_matrix 119 9.3 0.020 0.047 6.635 6.666 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.898 5.931 dbcsr_mm_accdrv_process 38222 16.0 4.299 5.611 4.997 5.849 sum_up_and_integrate 119 10.3 0.030 0.031 4.159 4.164 integrate_v_rspace 119 11.3 0.002 0.003 4.129 4.137 mp_waitall_1 158411 16.6 2.997 4.076 2.997 4.076 init_scf_run 11 5.9 0.000 0.001 3.994 3.994 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.994 3.994 qs_ot_get_p 119 10.4 0.001 0.001 3.416 3.441 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.422 3.432 calculate_rho_elec 119 8.7 0.030 0.031 3.421 3.432 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.799 3.424 init_scf_loop 11 6.9 0.005 0.020 2.908 2.910 calculate_first_density_matrix 1 7.0 0.001 0.004 2.708 2.709 rs_pw_transfer 974 11.9 0.009 0.010 2.568 2.667 multiply_cannon_metrocomm3 18288 15.5 0.044 0.046 1.516 2.459 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.061 2.375 apply_single 119 13.6 0.000 0.000 2.061 2.375 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.187 2.193 make_m2s 4572 13.5 0.046 0.047 1.998 2.131 jit_kernel_multiply 10 16.2 0.648 2.110 0.648 2.110 calculate_dm_sparse 119 9.5 0.001 0.001 2.080 2.102 density_rs2pw 119 9.7 0.004 0.004 1.999 2.075 make_images 4572 14.5 0.190 0.204 1.911 2.042 potential_pw2rs 119 12.3 0.007 0.008 1.923 1.932 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.917 1.919 prepare_preconditioner 11 7.9 0.000 0.000 1.912 1.917 make_preconditioner 11 8.9 0.000 0.002 1.912 1.917 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.913 1.913 grid_integrate_task_list 119 12.3 1.804 1.912 1.804 1.912 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.756 1.840 pw_transfer 1439 11.6 0.064 0.067 1.815 1.831 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.743 1.752 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.724 1.743 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.694 1.699 mp_sum_l 7207 12.9 1.279 1.660 1.279 1.660 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.649 1.650 cp_fm_redistribute_end 50 14.0 1.227 1.621 1.228 1.622 multiply_cannon_sync_h2d 18288 15.5 1.370 1.583 1.370 1.583 cp_fm_diag_elpa_base 50 14.0 0.377 1.525 0.391 1.575 ot_diis_step 108 11.5 0.011 0.011 1.513 1.513 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.437 1.446 fft3d_ps 1201 14.6 0.506 0.522 1.413 1.435 acc_transpose_blocks 18288 15.5 0.076 0.077 1.337 1.358 fft_wrap_pw1pw2_140 487 13.2 0.085 0.089 1.305 1.320 grid_collocate_task_list 119 9.7 1.204 1.318 1.204 1.318 wfi_extrapolate 11 7.9 0.001 0.001 1.237 1.237 make_images_data 4572 15.5 0.045 0.049 0.886 1.046 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 0.978 0.980 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.913 0.938 hybrid_alltoall_any 4725 16.4 0.055 0.113 0.766 0.936 mp_alltoall_d11v 2130 13.8 0.798 0.909 0.798 0.909 acc_transpose_blocks_kernels 18288 16.5 0.210 0.220 0.893 0.909 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.823 0.826 cp_fm_cholesky_invert 11 10.9 0.816 0.821 0.816 0.821 mp_alltoall_z22v 1201 16.6 0.735 0.804 0.735 0.804 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.654 0.739 mp_allgather_i34 2286 14.5 0.317 0.719 0.317 0.719 multiply_cannon_metrocomm1 18288 15.5 0.028 0.029 0.410 0.709 mp_sum_d 4125 12.0 0.502 0.694 0.502 0.694 jit_kernel_transpose 5 15.6 0.683 0.689 0.683 0.689 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=34.005000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=496.727273, yerr=2.178027 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 552.189952E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62659. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_comm_split 50 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.038 0.084 35.827 35.828 qs_mol_dyn_low 1 2.0 0.003 0.005 35.445 35.452 qs_forces 11 3.9 0.002 0.004 35.385 35.387 qs_energies 11 4.9 0.009 0.033 33.645 33.650 scf_env_do_scf 11 5.9 0.001 0.002 28.495 28.497 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 24.926 24.926 dbcsr_multiply_generic 2286 12.5 0.100 0.102 18.301 18.451 velocity_verlet 10 3.0 0.002 0.002 18.122 18.124 qs_scf_new_mos 108 7.5 0.001 0.001 16.521 16.577 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.520 16.576 ot_scf_mini 108 9.5 0.003 0.006 15.556 15.607 multiply_cannon 2286 13.5 0.223 0.260 14.379 14.868 multiply_cannon_loop 2286 14.5 0.942 0.970 13.366 13.723 ot_mini 108 10.5 0.001 0.001 9.369 9.435 multiply_cannon_multrec 27432 15.5 2.324 2.989 8.571 8.941 qs_ot_get_derivative 108 11.5 0.001 0.001 7.531 7.583 dbcsr_mm_accdrv_process 47916 15.9 5.377 7.265 6.154 7.333 rebuild_ks_matrix 119 8.3 0.000 0.000 6.631 6.685 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.021 6.631 6.685 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.884 5.932 sum_up_and_integrate 119 10.3 0.035 0.037 3.871 3.882 integrate_v_rspace 119 11.3 0.002 0.004 3.836 3.847 init_scf_run 11 5.9 0.000 0.001 3.730 3.730 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.730 3.730 qs_ot_get_p 119 10.4 0.001 0.001 3.505 3.583 init_scf_loop 11 6.9 0.001 0.005 3.548 3.549 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.443 3.476 calculate_rho_elec 119 8.7 0.040 0.046 3.442 3.476 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.752 3.222 prepare_preconditioner 11 7.9 0.000 0.000 2.683 2.690 make_preconditioner 11 8.9 0.000 0.001 2.682 2.690 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.285 2.612 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.119 2.595 apply_single 119 13.6 0.000 0.000 2.119 2.595 make_m2s 4572 13.5 0.055 0.058 2.403 2.523 mp_waitall_1 137007 16.6 1.946 2.505 1.946 2.505 make_images 4572 14.5 0.272 0.331 2.293 2.411 calculate_first_density_matrix 1 7.0 0.001 0.004 2.329 2.331 rs_pw_transfer 974 11.9 0.009 0.009 2.167 2.281 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.165 2.175 calculate_dm_sparse 119 9.5 0.001 0.001 2.055 2.115 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.968 1.995 density_rs2pw 119 9.7 0.004 0.004 1.867 1.957 grid_integrate_task_list 119 12.3 1.828 1.904 1.828 1.904 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.858 1.859 pw_transfer 1439 11.6 0.063 0.067 1.823 1.853 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.839 1.839 jit_kernel_multiply 10 15.8 0.717 1.831 0.717 1.831 ot_diis_step 108 11.5 0.012 0.012 1.795 1.795 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.733 1.765 mp_sum_l 7207 12.9 1.128 1.677 1.128 1.677 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.654 1.666 potential_pw2rs 119 12.3 0.008 0.009 1.642 1.650 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.572 1.573 cp_fm_redistribute_end 50 14.0 1.041 1.544 1.042 1.545 cp_fm_diag_elpa_base 50 14.0 0.480 1.471 0.500 1.510 acc_transpose_blocks 27432 15.5 0.113 0.116 1.450 1.471 fft3d_ps 1201 14.6 0.536 0.590 1.414 1.440 fft_wrap_pw1pw2_140 487 13.2 0.084 0.092 1.390 1.424 wfi_extrapolate 11 7.9 0.001 0.001 1.351 1.351 grid_collocate_task_list 119 9.7 1.220 1.338 1.220 1.338 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.213 1.223 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.704 1.203 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.141 1.157 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.117 1.119 cp_fm_upper_to_full 72 13.5 0.802 1.113 0.802 1.113 dbcsr_complete_redistribute 329 12.2 0.121 0.162 0.814 1.086 make_images_data 4572 15.5 0.045 0.049 0.949 1.084 multiply_cannon_sync_h2d 27432 15.5 0.987 1.055 0.987 1.055 hybrid_alltoall_any 4725 16.4 0.061 0.152 0.806 0.990 mp_alltoall_d11v 2130 13.8 0.852 0.967 0.852 0.967 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.793 0.873 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.606 0.871 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.840 0.846 cp_fm_cholesky_invert 11 10.9 0.833 0.836 0.833 0.836 acc_transpose_blocks_kernels 27432 16.5 0.267 0.275 0.823 0.831 mp_alltoall_z22v 1201 16.6 0.761 0.782 0.761 0.782 mp_alltoall_i22 627 13.8 0.439 0.723 0.439 0.723 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=35.828000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=523.818182, yerr=3.688266 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 620.339200E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62658. MP_Allreduce 10224 344. MP_Sync 104 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_comm_split 50 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.020 0.040 27.934 27.934 qs_mol_dyn_low 1 2.0 0.003 0.003 27.737 27.744 qs_forces 11 3.9 0.002 0.002 27.679 27.681 qs_energies 11 4.9 0.001 0.001 25.985 25.989 scf_env_do_scf 11 5.9 0.000 0.001 21.306 21.306 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 18.759 18.760 velocity_verlet 10 3.0 0.002 0.002 14.278 14.281 dbcsr_multiply_generic 2286 12.5 0.091 0.093 12.179 12.254 qs_scf_new_mos 108 7.5 0.001 0.001 11.118 11.146 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.117 11.145 ot_scf_mini 108 9.5 0.002 0.002 10.434 10.461 multiply_cannon 2286 13.5 0.229 0.241 9.577 10.061 multiply_cannon_loop 2286 14.5 0.330 0.342 8.655 8.852 multiply_cannon_multrec 9144 15.5 1.585 1.833 5.780 6.028 rebuild_ks_matrix 119 8.3 0.000 0.000 5.840 5.863 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 5.839 5.863 ot_mini 108 10.5 0.001 0.001 5.731 5.764 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.208 5.230 qs_ot_get_derivative 108 11.5 0.001 0.001 4.407 4.435 dbcsr_mm_accdrv_process 12550 15.8 3.131 4.105 4.093 4.165 sum_up_and_integrate 119 10.3 0.037 0.041 3.599 3.605 integrate_v_rspace 119 11.3 0.003 0.003 3.562 3.568 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.258 3.266 calculate_rho_elec 119 8.7 0.059 0.061 3.257 3.266 init_scf_run 11 5.9 0.000 0.001 3.232 3.232 scf_env_initial_rho_setup 11 6.9 0.001 0.002 3.232 3.232 qs_ot_get_p 119 10.4 0.001 0.001 2.904 2.956 init_scf_loop 11 6.9 0.000 0.000 2.525 2.527 calculate_first_density_matrix 1 7.0 0.000 0.000 2.109 2.110 mp_waitall_1 115863 16.7 1.582 2.070 1.582 2.070 make_m2s 4572 13.5 0.035 0.037 1.801 1.983 qs_ot_p2m_diag 50 11.0 0.022 0.023 1.953 1.955 grid_integrate_task_list 119 12.3 1.853 1.906 1.853 1.906 make_images 4572 14.5 0.267 0.302 1.710 1.891 rs_pw_transfer 974 11.9 0.008 0.008 1.721 1.806 prepare_preconditioner 11 7.9 0.000 0.000 1.800 1.805 make_preconditioner 11 8.9 0.000 0.000 1.800 1.805 jit_kernel_multiply 10 15.6 0.924 1.796 0.924 1.796 calculate_dm_sparse 119 9.5 0.000 0.000 1.770 1.790 density_rs2pw 119 9.7 0.003 0.004 1.652 1.754 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.752 1.753 pw_transfer 1439 11.6 0.064 0.066 1.743 1.752 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.683 1.712 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.652 1.661 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.530 1.550 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.512 1.514 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.455 1.456 cp_fm_redistribute_end 50 14.0 0.726 1.431 0.727 1.431 cp_fm_diag_elpa_base 50 14.0 0.658 1.344 0.702 1.413 potential_pw2rs 119 12.3 0.010 0.010 1.384 1.388 grid_collocate_task_list 119 9.7 1.272 1.368 1.272 1.368 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.344 1.353 fft_wrap_pw1pw2_140 487 13.2 0.082 0.085 1.334 1.346 fft3d_ps 1201 14.6 0.539 0.551 1.320 1.328 ot_diis_step 108 11.5 0.012 0.013 1.311 1.311 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.232 1.234 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.187 1.216 apply_single 119 13.6 0.000 0.000 1.187 1.215 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.191 1.206 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.183 1.187 hybrid_alltoall_any 4725 16.4 0.062 0.176 0.839 1.098 make_images_data 4572 15.5 0.039 0.042 0.858 1.082 wfi_extrapolate 11 7.9 0.001 0.001 1.079 1.079 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.868 0.920 cp_fm_cholesky_invert 11 10.9 0.916 0.919 0.916 0.919 acc_transpose_blocks 9144 15.5 0.038 0.039 0.891 0.900 mp_alltoall_d11v 2130 13.8 0.823 0.884 0.823 0.884 multiply_cannon_sync_h2d 9144 15.5 0.715 0.802 0.715 0.802 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.753 0.755 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.733 0.742 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.682 0.734 mp_allgather_i34 2286 14.5 0.258 0.696 0.258 0.696 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.336 0.693 mp_alltoall_z22v 1201 16.6 0.655 0.684 0.655 0.684 acc_transpose_blocks_kernels 9144 16.5 0.116 0.120 0.650 0.656 qs_create_task_list 11 7.9 0.006 0.007 0.553 0.578 generate_qs_task_list 11 8.9 0.190 0.213 0.547 0.572 dbcsr_complete_redistribute 329 12.2 0.168 0.178 0.537 0.567 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=27.934000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=584.818182, yerr=8.600404 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 745.029632E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.035 42.040 42.040 qs_mol_dyn_low 1 2.0 0.003 0.004 41.831 41.838 qs_forces 11 3.9 0.002 0.002 41.771 41.771 qs_energies 11 4.9 0.001 0.001 39.816 39.820 scf_env_do_scf 11 5.9 0.001 0.001 33.917 33.917 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 25.821 25.822 velocity_verlet 10 3.0 0.002 0.002 23.528 23.533 dbcsr_multiply_generic 2286 12.5 0.100 0.101 17.960 18.210 qs_scf_new_mos 108 7.5 0.001 0.001 16.654 16.751 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.653 16.750 ot_scf_mini 108 9.5 0.002 0.002 15.555 15.650 multiply_cannon 2286 13.5 0.304 0.310 13.807 14.784 multiply_cannon_loop 2286 14.5 0.344 0.351 12.486 13.490 ot_mini 108 10.5 0.001 0.001 9.177 9.291 multiply_cannon_multrec 9144 15.5 3.316 4.545 8.642 8.748 init_scf_loop 11 6.9 0.000 0.000 8.067 8.071 qs_ot_get_derivative 108 11.5 0.001 0.001 7.095 7.186 rebuild_ks_matrix 119 8.3 0.000 0.000 7.007 7.151 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.007 7.150 prepare_preconditioner 11 7.9 0.000 0.000 7.130 7.145 make_preconditioner 11 8.9 0.000 0.000 7.130 7.145 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.657 7.014 dbcsr_mm_accdrv_process 12550 15.8 4.342 5.777 5.202 6.494 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.350 6.482 cp_fm_upper_to_full 72 14.2 3.176 4.582 3.176 4.582 init_scf_run 11 5.9 0.000 0.001 3.868 3.868 scf_env_initial_rho_setup 11 6.9 0.009 0.009 3.867 3.867 sum_up_and_integrate 119 10.3 0.064 0.065 3.827 3.834 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.788 3.796 calculate_rho_elec 119 8.7 0.118 0.121 3.788 3.796 integrate_v_rspace 119 11.3 0.003 0.003 3.763 3.771 mp_waitall_1 94719 16.7 2.641 3.734 2.641 3.734 qs_ot_get_p 119 10.4 0.001 0.001 3.562 3.701 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.666 3.056 dbcsr_complete_redistribute 329 12.2 0.288 0.292 2.052 2.879 make_m2s 4572 13.5 0.039 0.040 2.498 2.691 make_images 4572 14.5 0.350 0.381 2.376 2.570 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.720 2.541 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.185 2.486 apply_single 119 13.6 0.000 0.000 2.185 2.486 calculate_first_density_matrix 1 7.0 0.000 0.000 2.411 2.413 multiply_cannon_metrocomm3 9144 15.5 0.020 0.020 1.411 2.387 mp_alltoall_i22 627 13.8 1.463 2.307 1.463 2.307 calculate_dm_sparse 119 9.5 0.000 0.000 2.285 2.299 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.468 2.281 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.166 2.167 pw_transfer 1439 11.6 0.067 0.068 2.134 2.138 grid_integrate_task_list 119 12.3 2.037 2.076 2.037 2.076 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.038 2.042 ot_diis_step 108 11.5 0.014 0.014 2.041 2.041 density_rs2pw 119 9.7 0.003 0.003 1.859 1.884 cp_dbcsr_syevd 50 12.0 0.003 0.003 1.881 1.882 mp_sum_l 7207 12.9 1.116 1.866 1.116 1.866 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.828 1.828 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.768 1.814 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 1.758 1.758 fft3d_ps 1201 14.6 0.566 0.575 1.673 1.678 fft_wrap_pw1pw2_140 487 13.2 0.087 0.089 1.672 1.677 cp_fm_cholesky_invert 11 10.9 1.631 1.634 1.631 1.634 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.541 1.569 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.568 1.568 cp_fm_diag_elpa_base 50 14.0 1.420 1.472 1.565 1.565 hybrid_alltoall_any 4725 16.4 0.086 0.146 1.250 1.523 rs_pw_transfer 974 11.9 0.009 0.009 1.497 1.516 grid_collocate_task_list 119 9.7 1.473 1.491 1.473 1.491 make_images_data 4572 15.5 0.043 0.046 1.213 1.463 wfi_extrapolate 11 7.9 0.001 0.001 1.389 1.389 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.339 1.348 potential_pw2rs 119 12.3 0.014 0.014 1.320 1.323 mp_alltoall_d11v 2130 13.8 1.227 1.246 1.227 1.246 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.195 1.221 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.096 1.111 jit_kernel_multiply 6 15.5 0.833 1.101 0.833 1.101 multiply_cannon_sync_h2d 9144 15.5 1.042 1.048 1.042 1.048 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.988 1.021 mp_alltoall_z22v 1201 16.6 0.972 0.995 0.972 0.995 qs_create_task_list 11 7.9 0.001 0.001 0.946 0.956 generate_qs_task_list 11 8.9 0.372 0.393 0.945 0.955 acc_transpose_blocks 9144 15.5 0.038 0.038 0.892 0.896 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.872 0.884 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=42.040000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=702.727273, yerr=12.008262 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 503.140352E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65372. MP_Allreduce 9840 486. MP_Sync 100 MP_Alltoall 1938 2392028. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_comm_split 48 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.014 0.033 85.407 85.408 qs_mol_dyn_low 1 2.0 0.003 0.004 85.129 85.138 qs_forces 11 3.9 0.002 0.003 85.061 85.062 qs_energies 11 4.9 0.001 0.001 82.193 82.207 scf_env_do_scf 11 5.9 0.000 0.001 73.187 73.189 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 67.179 67.180 dbcsr_multiply_generic 2055 12.4 0.107 0.111 53.146 53.366 qs_scf_new_mos 99 7.5 0.000 0.001 49.651 49.773 qs_scf_loop_do_ot 99 8.5 0.001 0.001 49.651 49.773 ot_scf_mini 99 9.5 0.002 0.002 47.211 47.326 multiply_cannon 2055 13.4 0.178 0.183 42.877 43.859 velocity_verlet 10 3.0 0.001 0.002 43.119 43.120 multiply_cannon_loop 2055 14.4 1.554 1.591 41.762 42.696 ot_mini 99 10.5 0.001 0.001 28.505 28.625 qs_ot_get_derivative 99 11.5 0.001 0.001 21.666 21.785 multiply_cannon_multrec 49320 15.4 12.085 12.862 17.126 17.801 rebuild_ks_matrix 110 8.3 0.000 0.001 14.754 14.856 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.011 14.754 14.856 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.982 13.087 mp_waitall_1 220248 16.4 12.070 12.989 12.070 12.989 multiply_cannon_sync_h2d 49320 15.4 9.890 10.426 9.890 10.426 qs_ot_get_p 110 10.4 0.001 0.001 10.035 10.140 multiply_cannon_metrocomm3 49320 15.4 0.078 0.082 7.000 8.193 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 7.277 7.895 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.277 7.862 apply_single 110 13.6 0.000 0.001 7.277 7.862 sum_up_and_integrate 110 10.3 0.036 0.043 7.302 7.315 integrate_v_rspace 110 11.3 0.002 0.003 7.265 7.287 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 7.115 7.181 init_scf_run 11 5.9 0.000 0.001 6.939 6.939 scf_env_initial_rho_setup 11 6.9 0.000 0.001 6.938 6.939 qs_rho_update_rho_low 110 7.6 0.000 0.001 6.624 6.751 calculate_rho_elec 110 8.6 0.020 0.024 6.624 6.751 qs_ot_p2m_diag 48 11.0 0.012 0.018 6.589 6.622 ot_diis_step 99 11.5 0.005 0.006 6.551 6.551 mp_sum_l 6514 12.8 5.541 6.507 5.541 6.507 init_scf_loop 11 6.9 0.000 0.000 5.974 5.974 cp_dbcsr_syevd 48 12.0 0.002 0.003 5.529 5.530 dbcsr_mm_accdrv_process 87628 16.1 2.083 2.202 4.921 5.243 cp_fm_diag_elpa 48 13.0 0.000 0.000 4.939 4.941 cp_fm_redistribute_end 48 14.0 4.304 4.905 4.308 4.907 cp_fm_diag_elpa_base 48 14.0 0.591 4.762 0.595 4.784 make_m2s 4110 13.4 0.062 0.067 4.274 4.410 rs_pw_transfer 902 11.9 0.012 0.013 4.150 4.345 make_images 4110 14.4 0.177 0.191 4.176 4.314 wfi_extrapolate 11 7.9 0.001 0.001 4.159 4.159 multiply_cannon_metrocomm1 49320 15.4 0.059 0.063 2.890 4.139 calculate_dm_sparse 110 9.5 0.000 0.001 3.869 3.944 density_rs2pw 110 9.6 0.004 0.004 3.639 3.840 prepare_preconditioner 11 7.9 0.000 0.000 3.723 3.749 make_preconditioner 11 8.9 0.000 0.000 3.723 3.749 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.614 3.619 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.514 3.567 qs_ot_get_orbitals 99 10.5 0.000 0.001 3.407 3.454 grid_integrate_task_list 110 12.3 3.245 3.395 3.245 3.395 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.237 3.272 pw_transfer 1331 11.6 0.054 0.064 3.134 3.221 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.046 3.137 potential_pw2rs 110 12.3 0.006 0.007 2.852 2.885 mp_alltoall_d11v 2046 13.8 2.344 2.783 2.344 2.783 calculate_first_density_matrix 1 7.0 0.000 0.000 2.685 2.691 fft3d_ps 1111 14.6 0.750 0.836 2.586 2.653 jit_kernel_multiply 13 15.9 2.553 2.602 2.553 2.602 fft_wrap_pw1pw2_140 451 13.1 0.167 0.187 2.502 2.598 acc_transpose_blocks 49320 15.4 0.224 0.236 2.233 2.315 grid_collocate_task_list 110 9.6 2.086 2.177 2.086 2.177 mp_waitany 14300 13.8 1.850 2.142 1.850 2.142 make_images_data 4110 15.4 0.042 0.045 1.884 2.019 cp_fm_cholesky_invert 11 10.9 1.998 2.002 1.998 2.002 mp_sum_d 3879 11.9 1.476 1.997 1.476 1.997 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.913 1.940 hybrid_alltoall_any 4261 16.3 0.081 0.479 1.641 1.939 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.708 1.733 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=85.408000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.181818, yerr=2.917601 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 587.042816E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65587. MP_Allreduce 9839 562. MP_Sync 100 MP_Alltoall 1717 2075555. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_comm_split 48 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 70.858 70.859 qs_mol_dyn_low 1 2.0 0.003 0.004 70.626 70.635 qs_forces 11 3.9 0.002 0.003 70.504 70.507 qs_energies 11 4.9 0.001 0.001 67.108 67.118 scf_env_do_scf 11 5.9 0.000 0.001 58.435 58.438 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 50.044 50.044 dbcsr_multiply_generic 2055 12.4 0.114 0.120 38.570 38.789 velocity_verlet 10 3.0 0.017 0.045 37.759 37.760 qs_scf_new_mos 99 7.5 0.001 0.001 33.754 33.850 qs_scf_loop_do_ot 99 8.5 0.001 0.001 33.753 33.849 multiply_cannon 2055 13.4 0.222 0.243 31.270 32.530 ot_scf_mini 99 9.5 0.003 0.003 32.043 32.132 multiply_cannon_loop 2055 14.4 0.930 0.953 29.798 30.902 ot_mini 99 10.5 0.001 0.001 18.823 18.915 multiply_cannon_multrec 24660 15.4 7.576 9.163 13.759 15.163 rebuild_ks_matrix 110 8.3 0.000 0.001 13.929 14.084 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 13.929 14.084 qs_ot_get_derivative 99 11.5 0.001 0.001 12.936 13.027 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.260 12.397 mp_waitall_1 176588 16.5 8.219 11.127 8.219 11.127 init_scf_loop 11 6.9 0.000 0.000 8.351 8.352 multiply_cannon_metrocomm3 24660 15.4 0.070 0.072 5.368 8.215 multiply_cannon_sync_h2d 24660 15.4 7.011 8.079 7.011 8.079 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.586 7.317 apply_single 110 13.6 0.000 0.001 6.586 7.317 sum_up_and_integrate 110 10.3 0.053 0.058 6.725 6.740 integrate_v_rspace 110 11.3 0.002 0.002 6.672 6.687 qs_ot_get_p 110 10.4 0.001 0.001 6.443 6.546 dbcsr_mm_accdrv_process 52282 16.1 4.694 5.488 6.027 6.314 prepare_preconditioner 11 7.9 0.000 0.000 6.287 6.304 make_preconditioner 11 8.9 0.000 0.000 6.287 6.304 init_scf_run 11 5.9 0.000 0.001 6.248 6.249 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.248 6.248 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.000 6.017 calculate_rho_elec 110 8.6 0.039 0.047 5.999 6.016 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.826 5.988 ot_diis_step 99 11.5 0.010 0.010 5.833 5.834 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.877 5.589 make_m2s 4110 13.4 0.058 0.061 4.574 5.117 make_images 4110 14.4 0.398 0.445 4.463 5.001 qs_ot_p2m_diag 48 11.0 0.029 0.044 4.369 4.391 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.908 3.908 wfi_extrapolate 11 7.9 0.001 0.001 3.657 3.657 pw_transfer 1331 11.6 0.066 0.074 3.497 3.637 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.390 3.530 density_rs2pw 110 9.6 0.004 0.004 3.260 3.441 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.388 3.440 rs_pw_transfer 902 11.9 0.012 0.013 3.155 3.328 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.002 3.285 3.287 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.276 3.278 grid_integrate_task_list 110 12.3 3.138 3.277 3.138 3.277 cp_fm_redistribute_end 48 14.0 2.452 3.248 2.454 3.249 cp_fm_diag_elpa_base 48 14.0 0.760 3.087 0.791 3.178 make_images_data 4110 15.4 0.046 0.051 2.588 3.143 calculate_dm_sparse 110 9.5 0.001 0.001 3.052 3.085 hybrid_alltoall_any 4261 16.3 0.101 0.440 2.249 3.057 cp_fm_cholesky_invert 11 10.9 3.005 3.013 3.005 3.013 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.897 2.962 fft_wrap_pw1pw2_140 451 13.1 0.199 0.218 2.755 2.890 fft3d_ps 1111 14.6 1.071 1.263 2.748 2.876 mp_sum_l 6514 12.8 2.104 2.810 2.104 2.810 potential_pw2rs 110 12.3 0.008 0.009 2.557 2.573 calculate_first_density_matrix 1 7.0 0.000 0.000 2.493 2.497 mp_alltoall_d11v 2046 13.8 2.000 2.248 2.000 2.248 grid_collocate_task_list 110 9.6 2.119 2.248 2.119 2.248 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.044 2.063 mp_allgather_i34 2055 14.4 0.801 1.946 0.801 1.946 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.873 1.876 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.835 1.859 jit_kernel_multiply 9 16.3 0.983 1.807 0.983 1.807 multiply_cannon_metrocomm4 22605 15.4 0.072 0.075 0.774 1.662 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.605 1.621 dbcsr_complete_redistribute 325 12.2 0.242 0.307 1.320 1.598 cp_fm_cholesky_decompose 22 10.9 1.573 1.579 1.573 1.579 acc_transpose_blocks 24660 15.4 0.110 0.112 1.511 1.544 mp_alltoall_z22v 1111 16.6 1.398 1.479 1.398 1.479 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.368 1.478 mp_irecv_dv 57340 16.2 0.652 1.445 0.652 1.445 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=70.859000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=554.181818, yerr=6.603280 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 660.811776E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65578. MP_Allreduce 9838 559. MP_Sync 100 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_comm_split 48 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.058 0.150 60.230 60.232 qs_mol_dyn_low 1 2.0 0.003 0.004 59.739 59.748 qs_forces 11 3.9 0.012 0.023 59.661 59.662 qs_energies 11 4.9 0.004 0.013 56.501 56.513 scf_env_do_scf 11 5.9 0.001 0.001 48.241 48.241 scf_env_do_scf_inner_loop 99 6.5 0.003 0.006 39.583 39.584 velocity_verlet 10 3.0 0.009 0.018 32.372 32.373 dbcsr_multiply_generic 2055 12.4 0.108 0.112 28.807 29.053 qs_scf_new_mos 99 7.5 0.001 0.001 25.069 25.159 qs_scf_loop_do_ot 99 8.5 0.001 0.001 25.068 25.158 ot_scf_mini 99 9.5 0.003 0.003 23.842 23.957 multiply_cannon 2055 13.4 0.211 0.223 22.426 23.748 multiply_cannon_loop 2055 14.4 0.618 0.636 21.265 22.349 ot_mini 99 10.5 0.001 0.001 13.570 13.685 rebuild_ks_matrix 110 8.3 0.000 0.001 12.157 12.282 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.015 12.156 12.282 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.778 10.910 multiply_cannon_multrec 16440 15.4 3.908 5.046 9.922 10.862 mp_waitall_1 139946 16.5 7.143 10.118 7.143 10.118 qs_ot_get_derivative 99 11.5 0.001 0.001 9.147 9.261 init_scf_loop 11 6.9 0.001 0.005 8.623 8.624 multiply_cannon_metrocomm3 16440 15.4 0.043 0.045 4.338 7.087 prepare_preconditioner 11 7.9 0.000 0.000 6.773 6.790 make_preconditioner 11 8.9 0.000 0.001 6.773 6.790 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.108 6.465 sum_up_and_integrate 110 10.3 0.061 0.062 6.368 6.384 integrate_v_rspace 110 11.3 0.002 0.003 6.308 6.322 dbcsr_mm_accdrv_process 34862 16.1 4.876 5.653 5.868 6.051 init_scf_run 11 5.9 0.000 0.001 5.800 5.801 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.800 5.801 qs_ot_get_p 110 10.4 0.001 0.001 5.446 5.577 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.567 5.575 calculate_rho_elec 110 8.6 0.058 0.058 5.566 5.575 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.924 5.374 apply_single 110 13.6 0.000 0.000 4.924 5.374 make_m2s 4110 13.4 0.051 0.053 4.271 4.613 make_images 4110 14.4 0.391 0.510 4.154 4.495 ot_diis_step 99 11.5 0.010 0.011 4.393 4.393 multiply_cannon_sync_h2d 16440 15.4 3.716 4.344 3.716 4.344 qs_ot_p2m_diag 48 11.0 0.042 0.044 3.832 3.836 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.173 3.803 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.489 3.490 grid_integrate_task_list 110 12.3 3.199 3.346 3.199 3.346 pw_transfer 1331 11.6 0.065 0.071 3.185 3.193 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.078 3.090 density_rs2pw 110 9.6 0.004 0.004 2.829 3.012 make_images_data 4110 15.4 0.043 0.048 2.520 2.961 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.951 2.952 wfi_extrapolate 11 7.9 0.001 0.001 2.947 2.947 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.938 2.940 hybrid_alltoall_any 4261 16.3 0.105 0.374 2.238 2.935 cp_fm_redistribute_end 48 14.0 1.842 2.927 1.844 2.927 rs_pw_transfer 902 11.9 0.011 0.012 2.691 2.905 cp_fm_diag_elpa_base 48 14.0 1.020 2.781 1.079 2.885 calculate_first_density_matrix 1 7.0 0.001 0.004 2.771 2.773 calculate_dm_sparse 110 9.5 0.001 0.001 2.679 2.709 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.613 2.665 cp_fm_cholesky_invert 11 10.9 2.645 2.651 2.645 2.651 fft_wrap_pw1pw2_140 451 13.1 0.210 0.212 2.631 2.643 fft3d_ps 1111 14.6 1.063 1.070 2.392 2.400 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.327 2.392 multiply_cannon_metrocomm4 14385 15.4 0.044 0.048 0.878 2.352 grid_collocate_task_list 110 9.6 2.178 2.310 2.178 2.310 mp_irecv_dv 48980 15.7 0.808 2.229 0.808 2.229 potential_pw2rs 110 12.3 0.010 0.011 2.204 2.215 mp_alltoall_d11v 2046 13.8 1.799 2.098 1.799 2.098 mp_sum_l 6514 12.8 1.531 2.088 1.531 2.088 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.000 2.011 dbcsr_complete_redistribute 325 12.2 0.326 0.370 1.432 1.896 cp_fm_upper_to_full 70 13.6 1.390 1.862 1.390 1.862 jit_kernel_multiply 8 16.6 0.604 1.776 0.604 1.776 mp_allgather_i34 2055 14.4 0.488 1.678 0.488 1.678 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.634 1.647 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.634 1.647 cp_fm_cholesky_decompose 22 10.9 1.609 1.626 1.609 1.626 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.364 1.469 copy_fm_to_dbcsr 174 11.2 0.001 0.001 0.977 1.424 mp_waitany 17072 13.8 1.150 1.371 1.150 1.371 acc_transpose_blocks 16440 15.4 0.071 0.074 1.272 1.284 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.257 1.267 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=60.232000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=625.090909, yerr=9.404588 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 729.354240E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65576. MP_Allreduce 9838 600. MP_Sync 100 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_comm_split 48 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.081 65.005 65.007 qs_mol_dyn_low 1 2.0 0.003 0.004 64.614 64.623 qs_forces 11 3.9 0.002 0.004 64.545 64.547 qs_energies 11 4.9 0.002 0.005 61.174 61.178 scf_env_do_scf 11 5.9 0.001 0.001 52.764 52.767 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 40.741 40.741 velocity_verlet 10 3.0 0.004 0.005 36.950 36.952 dbcsr_multiply_generic 2055 12.4 0.116 0.119 29.565 29.811 qs_scf_new_mos 99 7.5 0.001 0.001 26.332 26.437 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.332 26.437 ot_scf_mini 99 9.5 0.003 0.004 24.700 24.803 multiply_cannon 2055 13.4 0.243 0.266 22.424 23.630 multiply_cannon_loop 2055 14.4 0.886 0.904 20.987 21.622 ot_mini 99 10.5 0.001 0.001 14.099 14.209 multiply_cannon_multrec 24660 15.4 4.183 6.576 12.607 13.977 rebuild_ks_matrix 110 8.3 0.000 0.000 11.970 12.094 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.969 12.093 init_scf_loop 11 6.9 0.000 0.001 11.981 11.981 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.599 10.709 prepare_preconditioner 11 7.9 0.000 0.000 10.112 10.127 make_preconditioner 11 8.9 0.003 0.014 10.112 10.127 qs_ot_get_derivative 99 11.5 0.001 0.001 9.929 10.029 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.349 9.779 dbcsr_mm_accdrv_process 52304 16.0 6.688 8.352 8.278 9.227 mp_waitall_1 121746 16.5 4.426 6.504 4.426 6.504 sum_up_and_integrate 110 10.3 0.068 0.070 6.337 6.351 integrate_v_rspace 110 11.3 0.002 0.003 6.269 6.284 make_m2s 4110 13.4 0.061 0.063 5.523 5.884 qs_ot_get_p 110 10.4 0.001 0.001 5.629 5.775 make_images 4110 14.4 0.574 0.689 5.379 5.736 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.636 5.643 init_scf_run 11 5.9 0.000 0.001 5.642 5.643 calculate_rho_elec 110 8.6 0.077 0.081 5.636 5.642 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.642 5.642 cp_fm_upper_to_full 70 13.8 3.246 4.609 3.246 4.609 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.041 4.136 apply_single 110 13.6 0.000 0.000 4.041 4.136 ot_diis_step 99 11.5 0.011 0.011 4.129 4.129 dbcsr_complete_redistribute 325 12.2 0.417 0.459 2.700 3.832 qs_ot_p2m_diag 48 11.0 0.055 0.063 3.789 3.803 grid_integrate_task_list 110 12.3 3.275 3.405 3.275 3.405 multiply_cannon_metrocomm3 24660 15.4 0.035 0.036 1.484 3.385 multiply_cannon_sync_h2d 24660 15.4 3.174 3.353 3.174 3.353 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.307 3.349 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.306 3.306 pw_transfer 1331 11.6 0.065 0.072 3.275 3.303 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.150 3.266 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.169 3.200 make_images_data 4110 15.4 0.046 0.050 2.776 3.197 hybrid_alltoall_any 4261 16.3 0.119 0.458 2.416 3.144 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.038 3.094 density_rs2pw 110 9.6 0.004 0.004 2.784 2.982 wfi_extrapolate 11 7.9 0.001 0.001 2.969 2.970 calculate_dm_sparse 110 9.5 0.001 0.001 2.919 2.945 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.939 2.942 cp_fm_cholesky_invert 11 10.9 2.897 2.906 2.897 2.906 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.750 2.849 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.772 2.774 mp_alltoall_i22 605 13.7 1.627 2.771 1.627 2.771 cp_fm_redistribute_end 48 14.0 1.387 2.744 1.388 2.745 fft_wrap_pw1pw2_140 451 13.1 0.201 0.213 2.684 2.717 cp_fm_diag_elpa_base 48 14.0 1.275 2.605 1.353 2.715 rs_pw_transfer 902 11.9 0.010 0.011 2.461 2.670 calculate_first_density_matrix 1 7.0 0.000 0.002 2.587 2.588 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.542 2.582 fft3d_ps 1111 14.6 1.062 1.098 2.473 2.491 grid_collocate_task_list 110 9.6 2.223 2.345 2.223 2.345 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 2.266 2.268 jit_kernel_multiply 12 15.7 1.261 2.203 1.261 2.203 potential_pw2rs 110 12.3 0.012 0.013 2.125 2.133 mp_alltoall_d11v 2046 13.8 1.850 1.996 1.850 1.996 cp_fm_cholesky_decompose 22 10.9 1.715 1.773 1.715 1.773 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.717 1.750 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 1.601 1.703 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.616 1.630 multiply_cannon_metrocomm4 20550 15.4 0.057 0.060 0.858 1.585 mp_allgather_i34 2055 14.4 0.544 1.558 0.544 1.558 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.526 1.541 acc_transpose_blocks 24660 15.4 0.106 0.108 1.497 1.521 mp_irecv_dv 62702 16.1 0.759 1.508 0.759 1.508 mp_sum_l 6514 12.8 0.958 1.460 0.958 1.460 mp_waitany 13376 13.8 1.068 1.349 1.068 1.349 qs_env_update_s_mstruct 11 6.9 0.000 0.001 1.220 1.318 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=65.007000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=691.090909, yerr=9.433543 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/13/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 807.299199E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1438408 0.0% 0.0% 100.0% average stack size 0.0 0.0 684.2 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 833.867776E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3521 65574. MP_Allreduce 9838 640. MP_Sync 100 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_comm_split 48 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.032 56.447 56.447 qs_mol_dyn_low 1 2.0 0.003 0.004 56.160 56.169 qs_forces 11 3.9 0.002 0.002 56.091 56.092 qs_energies 11 4.9 0.001 0.001 52.440 52.444 scf_env_do_scf 11 5.9 0.000 0.001 43.800 43.800 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 35.370 35.371 velocity_verlet 10 3.0 0.002 0.002 31.789 31.792 dbcsr_multiply_generic 2055 12.4 0.105 0.107 23.039 23.143 qs_scf_new_mos 99 7.5 0.001 0.001 21.053 21.103 qs_scf_loop_do_ot 99 8.5 0.001 0.001 21.053 21.103 ot_scf_mini 99 9.5 0.002 0.002 19.790 19.819 multiply_cannon 2055 13.4 0.249 0.272 17.338 18.698 multiply_cannon_loop 2055 14.4 0.321 0.334 15.990 16.292 rebuild_ks_matrix 110 8.3 0.000 0.000 11.593 11.611 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 11.593 11.611 ot_mini 99 10.5 0.001 0.001 10.536 10.557 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.325 10.339 multiply_cannon_multrec 8220 15.4 3.183 4.440 7.477 8.417 init_scf_loop 11 6.9 0.000 0.000 8.374 8.376 mp_waitall_1 103326 16.6 6.118 7.911 6.118 7.911 qs_ot_get_derivative 99 11.5 0.001 0.001 6.707 6.733 prepare_preconditioner 11 7.9 0.000 0.000 6.715 6.720 make_preconditioner 11 8.9 0.000 0.000 6.715 6.720 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.301 6.377 sum_up_and_integrate 110 10.3 0.080 0.081 6.309 6.322 integrate_v_rspace 110 11.3 0.003 0.003 6.229 6.241 qs_rho_update_rho_low 110 7.6 0.001 0.001 5.752 5.771 calculate_rho_elec 110 8.6 0.115 0.116 5.752 5.770 init_scf_run 11 5.9 0.000 0.001 5.497 5.498 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.497 5.497 qs_ot_get_p 110 10.4 0.001 0.001 5.310 5.337 dbcsr_mm_accdrv_process 17442 15.9 2.902 3.920 4.164 5.052 make_m2s 4110 13.4 0.040 0.042 4.307 4.564 make_images 4110 14.4 0.634 0.687 4.175 4.430 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.992 4.365 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.886 3.889 ot_diis_step 99 11.5 0.012 0.012 3.800 3.801 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.711 3.748 apply_single 110 13.6 0.000 0.000 3.711 3.748 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.563 3.564 grid_integrate_task_list 110 12.3 3.356 3.510 3.356 3.510 pw_transfer 1331 11.6 0.065 0.070 3.346 3.366 cp_fm_cholesky_invert 11 10.9 3.322 3.326 3.322 3.326 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.239 3.263 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.006 3.007 multiply_cannon_sync_h2d 8220 15.4 2.918 3.004 2.918 3.004 cp_fm_redistribute_end 48 14.0 0.766 2.974 0.771 2.974 density_rs2pw 110 9.6 0.004 0.004 2.788 2.944 cp_fm_diag_elpa_base 48 14.0 2.015 2.771 2.193 2.937 make_images_data 4110 15.4 0.038 0.043 2.415 2.816 wfi_extrapolate 11 7.9 0.001 0.001 2.814 2.814 fft_wrap_pw1pw2_140 451 13.1 0.212 0.215 2.733 2.767 hybrid_alltoall_any 4261 16.3 0.199 0.863 2.355 2.757 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.673 2.674 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.639 2.640 calculate_first_density_matrix 1 7.0 0.000 0.000 2.578 2.580 calculate_dm_sparse 110 9.5 0.001 0.001 2.521 2.568 fft3d_ps 1111 14.6 1.122 1.167 2.497 2.514 rs_pw_transfer 902 11.9 0.010 0.010 2.327 2.495 grid_collocate_task_list 110 9.6 2.323 2.483 2.323 2.483 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.230 2.239 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.024 2.046 potential_pw2rs 110 12.3 0.015 0.015 2.021 2.027 mp_alltoall_d11v 2046 13.8 1.794 2.005 1.794 2.005 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 1.998 cp_fm_cholesky_decompose 22 10.9 1.924 1.943 1.924 1.943 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.860 1.876 dbcsr_complete_redistribute 325 12.2 0.559 0.600 1.545 1.653 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.514 1.634 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.602 1.606 mp_allgather_i34 2055 14.4 0.534 1.599 0.534 1.599 jit_kernel_multiply 8 15.5 0.955 1.482 0.955 1.482 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.464 1.481 qs_create_task_list 11 7.9 0.000 0.001 1.235 1.334 generate_qs_task_list 11 8.9 0.379 0.448 1.235 1.333 mp_waitany 9240 13.8 1.071 1.275 1.071 1.275 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.206 1.226 mp_alltoall_z22v 1111 16.6 1.142 1.163 1.142 1.163 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.447000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=784.363636, yerr=11.849609 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/14/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 1.612391E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1464624 0.0% 0.0% 100.0% average stack size 0.0 0.0 672.0 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 1.316532E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.023 0.050 86.139 86.139 qs_mol_dyn_low 1 2.0 0.003 0.003 85.716 85.724 qs_forces 11 3.9 0.002 0.002 85.652 85.653 qs_energies 11 4.9 0.001 0.001 81.569 81.570 scf_env_do_scf 11 5.9 0.001 0.001 71.491 71.491 velocity_verlet 10 3.0 0.002 0.002 55.130 55.136 scf_env_do_scf_inner_loop 99 6.5 0.002 0.006 42.968 42.970 dbcsr_multiply_generic 2055 12.4 0.120 0.122 28.662 28.858 init_scf_loop 11 6.9 0.000 0.000 28.451 28.455 qs_scf_new_mos 99 7.5 0.001 0.001 26.523 26.605 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.522 26.604 prepare_preconditioner 11 7.9 0.000 0.000 26.516 26.527 make_preconditioner 11 8.9 0.000 0.000 26.516 26.527 make_full_inverse_cholesky 11 9.9 0.000 0.000 20.827 25.996 ot_scf_mini 99 9.5 0.002 0.002 24.745 24.811 multiply_cannon 2055 13.4 0.343 0.375 21.447 21.992 multiply_cannon_loop 2055 14.4 0.341 0.345 19.633 20.092 cp_fm_upper_to_full 70 14.2 12.677 18.090 12.677 18.090 ot_mini 99 10.5 0.001 0.001 13.736 13.809 rebuild_ks_matrix 110 8.3 0.001 0.001 13.168 13.261 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 13.168 13.260 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.974 12.057 dbcsr_complete_redistribute 325 12.2 1.020 1.055 7.277 10.465 multiply_cannon_multrec 8220 15.4 4.379 4.558 9.546 9.665 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.247 9.447 qs_ot_get_derivative 99 11.5 0.001 0.001 9.139 9.204 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.674 8.845 mp_alltoall_i22 605 13.7 5.333 8.575 5.333 8.575 mp_waitall_1 84994 16.7 7.467 8.488 7.467 8.488 sum_up_and_integrate 110 10.3 0.151 0.151 6.679 6.696 integrate_v_rspace 110 11.3 0.004 0.004 6.529 6.546 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.494 6.528 calculate_rho_elec 110 8.6 0.227 0.227 6.493 6.527 qs_ot_get_p 110 10.4 0.001 0.001 5.815 5.917 init_scf_run 11 5.9 0.000 0.001 5.817 5.817 scf_env_initial_rho_setup 11 6.9 0.001 0.002 5.817 5.817 make_m2s 4110 13.4 0.045 0.045 5.313 5.812 make_images 4110 14.4 0.877 0.931 5.124 5.622 cp_fm_cholesky_invert 11 10.9 5.562 5.566 5.562 5.566 dbcsr_mm_accdrv_process 11614 15.7 3.208 3.664 5.024 5.289 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.624 5.165 apply_single 110 13.6 0.000 0.000 4.624 5.165 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 4.693 5.062 ot_diis_step 99 11.5 0.015 0.016 4.566 4.566 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.197 4.203 multiply_cannon_sync_h2d 8220 15.4 3.951 3.956 3.951 3.956 pw_transfer 1331 11.6 0.074 0.075 3.785 3.788 cp_dbcsr_syevd 48 12.0 0.003 0.003 3.745 3.745 grid_integrate_task_list 110 12.3 3.667 3.718 3.667 3.718 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 3.668 3.672 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.645 3.645 hybrid_alltoall_any 4261 16.3 0.255 0.551 2.922 3.592 make_images_data 4110 15.4 0.042 0.045 2.886 3.552 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 2.890 3.352 wfi_extrapolate 11 7.9 0.001 0.001 3.224 3.224 calculate_dm_sparse 110 9.5 0.001 0.001 3.163 3.191 fft_wrap_pw1pw2_140 451 13.1 0.215 0.216 3.168 3.177 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.136 3.136 cp_fm_diag_elpa_base 48 14.0 2.608 2.796 3.134 3.134 density_rs2pw 110 9.6 0.004 0.004 2.980 2.998 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.901 2.903 fft3d_ps 1111 14.6 1.265 1.277 2.877 2.883 grid_collocate_task_list 110 9.6 2.635 2.653 2.635 2.653 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.469 2.507 calculate_first_density_matrix 1 7.0 0.000 0.000 2.491 2.491 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.378 2.415 qs_env_update_s_mstruct 11 6.9 0.000 0.000 2.185 2.242 rs_pw_transfer 902 11.9 0.010 0.011 2.169 2.221 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 2.092 2.198 mp_alltoall_d11v 2046 13.8 2.057 2.108 2.057 2.108 potential_pw2rs 110 12.3 0.021 0.021 2.103 2.106 cp_fm_cholesky_decompose 22 10.9 2.055 2.068 2.055 2.068 qs_create_task_list 11 7.9 0.001 0.001 1.903 1.948 generate_qs_task_list 11 8.9 0.739 0.794 1.902 1.947 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.793 1.858 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.799 1.808 jit_kernel_multiply 10 15.4 1.616 1.760 1.616 1.760 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=86.139000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1200.909091, yerr=47.431203 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 628.580352E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4093 56650. MP_Allreduce 11273 784. MP_Sync 170 MP_Alltoall 2226 3035554. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_comm_split 83 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.030 205.291 205.292 qs_mol_dyn_low 1 2.0 0.003 0.003 204.836 204.849 qs_forces 11 3.9 0.003 0.003 204.737 204.739 qs_energies 11 4.9 0.001 0.001 199.200 199.218 scf_env_do_scf 11 5.9 0.001 0.001 182.222 182.225 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 160.885 160.887 dbcsr_multiply_generic 2507 12.6 0.177 0.181 124.802 125.505 velocity_verlet 10 3.0 0.001 0.002 123.398 123.399 qs_scf_new_mos 117 7.6 0.001 0.001 121.914 122.239 qs_scf_loop_do_ot 117 8.6 0.001 0.001 121.913 122.238 ot_scf_mini 117 9.6 0.003 0.003 115.282 115.575 multiply_cannon 2507 13.6 0.236 0.246 101.509 103.609 multiply_cannon_loop 2507 14.6 2.119 2.187 99.218 101.142 ot_mini 117 10.6 0.001 0.001 65.724 66.018 multiply_cannon_multrec 60168 15.6 33.221 35.404 41.957 44.417 qs_ot_get_derivative 117 11.6 0.001 0.001 40.853 41.136 rebuild_ks_matrix 128 8.3 0.001 0.001 33.469 33.826 qs_ks_build_kohn_sham_matrix 128 9.3 0.015 0.017 33.468 33.825 mp_waitall_1 267128 16.5 28.393 31.525 28.393 31.525 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.127 30.431 multiply_cannon_sync_h2d 60168 15.6 27.302 29.135 27.302 29.135 qs_ot_get_p 128 10.4 0.001 0.001 27.592 27.988 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.324 25.297 apply_single 128 13.6 0.001 0.001 24.323 25.297 ot_diis_step 117 11.6 0.007 0.008 24.514 24.515 init_scf_loop 11 6.9 0.000 0.000 21.257 21.259 qs_ot_p2m_diag 83 11.4 0.077 0.092 20.828 20.900 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 18.705 18.938 multiply_cannon_metrocomm3 60168 15.6 0.115 0.120 15.679 18.418 cp_dbcsr_syevd 83 12.4 0.004 0.005 18.134 18.136 prepare_preconditioner 11 7.9 0.000 0.000 16.655 16.693 make_preconditioner 11 8.9 0.000 0.000 16.655 16.693 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.858 16.031 cp_fm_diag_elpa 83 13.4 0.000 0.001 15.210 15.215 cp_fm_redistribute_end 83 14.4 12.019 15.131 12.032 15.133 cp_fm_diag_elpa_base 83 14.4 3.056 14.759 3.090 14.879 make_m2s 5014 13.6 0.106 0.113 13.841 14.124 sum_up_and_integrate 128 10.3 0.089 0.107 14.075 14.093 integrate_v_rspace 128 11.3 0.003 0.004 13.986 14.006 make_images 5014 14.6 0.401 0.418 13.657 13.955 qs_rho_update_rho_low 128 7.7 0.001 0.001 12.705 12.849 calculate_rho_elec 128 8.7 0.045 0.063 12.705 12.848 init_scf_run 11 5.9 0.000 0.001 12.820 12.821 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.820 12.821 mp_sum_l 7870 13.0 8.184 9.819 8.184 9.819 cp_fm_cholesky_invert 11 10.9 9.571 9.580 9.571 9.580 wfi_extrapolate 11 7.9 0.001 0.001 9.145 9.145 dbcsr_mm_accdrv_process 124484 16.2 3.292 3.449 8.299 8.860 calculate_dm_sparse 128 9.5 0.001 0.001 8.600 8.674 multiply_cannon_metrocomm1 60168 15.6 0.087 0.091 6.106 8.595 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.082 8.228 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.824 7.914 make_images_data 5014 15.6 0.066 0.071 6.761 7.727 grid_integrate_task_list 128 12.3 7.075 7.495 7.075 7.495 hybrid_alltoall_any 5200 16.5 0.290 2.261 5.903 7.189 pw_transfer 1547 11.6 0.075 0.108 6.905 7.183 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.989 6.997 density_rs2pw 128 9.7 0.006 0.007 6.527 6.957 fft_wrap_pw1pw2 1291 12.7 0.010 0.013 6.701 6.949 rs_pw_transfer 1046 11.9 0.016 0.019 5.748 6.266 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 6.111 6.231 fft_wrap_pw1pw2_140 523 13.2 0.445 0.508 5.759 5.930 fft3d_ps 1291 14.7 2.092 2.567 5.492 5.687 mp_alltoall_d11v 2415 14.1 4.299 5.568 4.299 5.568 grid_collocate_task_list 128 9.7 4.725 5.064 4.725 5.064 cp_fm_cholesky_decompose 22 10.9 4.849 4.865 4.849 4.865 potential_pw2rs 128 12.3 0.009 0.010 4.530 4.559 mp_sum_d 4464 12.2 3.600 4.322 3.600 4.322 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=205.292000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=595.727273, yerr=7.249964 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963542011904 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019182452736 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019182452736 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796564E+12 0.0% 0.0% 100.0% flops max/rank 2.166473E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705499488 0.0% 0.0% 100.0% number of processed stacks 5925696 0.0% 0.0% 100.0% average stack size 0.0 0.0 1131.6 marketing flops 143.508480E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 829.231104E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2385600 MPI messages size (bytes): total size 4.069299E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.705776E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70188 2295595008 32768 < size <= 131072 716032 54973693952 131072 < size <= 4194304 1363760 1386318135296 4194304 < size <= 16777216 153648 1453842592400 16777216 < size 67056 1171888537600 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4077 57311. MP_Allreduce 11232 947. MP_Sync 168 MP_Alltoall 1955 5106737. MP_SendRecv 11938 47072. MP_ISendRecv 11938 47072. MP_Wait 25718 MP_comm_split 82 MP_ISend 11660 212488. MP_IRecv 11660 212488. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.038 189.999 190.001 qs_mol_dyn_low 1 2.0 0.003 0.004 189.520 189.533 qs_forces 11 3.9 0.013 0.022 189.437 189.438 qs_energies 11 4.9 0.003 0.012 182.699 182.717 scf_env_do_scf 11 5.9 0.001 0.001 166.324 166.334 scf_env_do_scf_inner_loop 116 6.6 0.003 0.009 132.839 132.841 velocity_verlet 10 3.0 0.001 0.003 118.922 118.924 dbcsr_multiply_generic 2485 12.5 0.184 0.190 96.879 98.033 qs_scf_new_mos 116 7.6 0.001 0.001 94.665 95.171 qs_scf_loop_do_ot 116 8.6 0.001 0.001 94.664 95.170 ot_scf_mini 116 9.6 0.004 0.005 89.855 90.404 multiply_cannon 2485 13.5 0.476 0.527 77.107 81.004 multiply_cannon_loop 2485 14.5 1.247 1.286 73.612 76.096 ot_mini 116 10.6 0.001 0.001 49.475 49.954 mp_waitall_1 212858 16.6 24.113 38.329 24.113 38.329 multiply_cannon_multrec 29820 15.5 21.993 27.149 31.538 37.111 init_scf_loop 11 6.9 0.001 0.002 33.393 33.394 rebuild_ks_matrix 127 8.3 0.001 0.001 32.512 32.964 qs_ks_build_kohn_sham_matrix 127 9.3 0.016 0.019 32.512 32.963 qs_ks_update_qs_env 127 7.6 0.001 0.001 29.290 29.716 prepare_preconditioner 11 7.9 0.000 0.000 28.986 29.048 make_preconditioner 11 8.9 0.000 0.001 28.986 29.048 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.653 28.183 qs_ot_get_derivative 116 11.6 0.001 0.002 27.636 28.172 multiply_cannon_metrocomm3 29820 15.5 0.093 0.097 15.422 28.117 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 21.939 22.992 apply_single 127 13.6 0.001 0.001 21.939 22.991 qs_ot_get_p 127 10.4 0.001 0.001 22.186 22.767 ot_diis_step 116 11.6 0.014 0.015 21.661 21.663 multiply_cannon_sync_h2d 29820 15.5 19.300 21.184 19.300 21.184 qs_ot_p2m_diag 82 11.4 0.185 0.214 17.461 17.500 cp_fm_cholesky_invert 11 10.9 16.963 16.976 16.963 16.976 cp_dbcsr_syevd 82 12.4 0.005 0.005 16.309 16.310 make_m2s 4970 13.5 0.091 0.097 14.120 15.821 make_images 4970 14.5 1.138 1.325 13.908 15.606 sum_up_and_integrate 127 10.3 0.115 0.132 14.195 14.228 integrate_v_rspace 127 11.3 0.003 0.003 14.080 14.115 cp_fm_diag_elpa 82 13.4 0.000 0.001 13.145 13.158 cp_fm_redistribute_end 82 14.4 7.674 13.077 7.684 13.078 cp_fm_diag_elpa_base 82 14.4 5.152 12.567 5.371 12.930 qs_rho_update_rho_low 127 7.7 0.001 0.001 12.754 12.788 calculate_rho_elec 127 8.7 0.087 0.104 12.753 12.787 init_scf_run 11 5.9 0.000 0.001 11.516 11.518 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.516 11.517 qs_ot_get_derivative_diag 76 12.4 0.002 0.002 10.853 11.241 make_images_data 4970 15.5 0.064 0.071 8.536 10.508 multiply_cannon_metrocomm4 27335 15.5 0.093 0.107 3.665 10.356 hybrid_alltoall_any 5155 16.4 0.339 1.497 7.300 10.064 mp_irecv_dv 68888 16.3 3.475 9.976 3.475 9.976 dbcsr_mm_accdrv_process 61726 16.2 4.549 5.423 9.007 9.587 wfi_extrapolate 11 7.9 0.001 0.001 8.432 8.432 pw_transfer 1535 11.6 0.084 0.103 7.677 7.751 fft_wrap_pw1pw2 1281 12.7 0.010 0.011 7.455 7.514 grid_integrate_task_list 127 12.3 7.101 7.426 7.101 7.426 cp_fm_cholesky_decompose 22 10.9 7.137 7.214 7.137 7.214 density_rs2pw 127 9.7 0.006 0.006 6.628 7.054 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.159 6.959 calculate_dm_sparse 127 9.5 0.001 0.002 6.461 6.608 fft_wrap_pw1pw2_140 519 13.2 0.465 0.516 6.467 6.527 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.142 6.151 rs_pw_transfer 1038 11.9 0.014 0.016 5.553 5.985 mp_sum_l 7804 13.0 3.900 5.891 3.900 5.891 fft3d_ps 1281 14.7 2.753 2.903 5.840 5.872 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.299 5.433 qs_ot_get_orbitals 116 10.6 0.001 0.001 5.319 5.393 grid_collocate_task_list 127 9.7 4.873 5.242 4.873 5.242 mp_allgather_i34 2485 14.5 2.080 5.116 2.080 5.116 potential_pw2rs 127 12.3 0.015 0.018 4.781 4.801 mp_alltoall_d11v 2401 14.1 4.087 4.480 4.087 4.480 dbcsr_complete_redistribute 393 12.7 0.766 0.846 3.173 4.039 mp_sum_d 4438 12.1 2.661 4.026 2.661 4.026 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=190.001000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=790.090909, yerr=2.874798 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 2.950886E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 4015680 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.9 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 939.491328E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1051232 MPI messages size (bytes): total size 2.737039E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.603648E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284160 37245419520 131072 < size <= 4194304 665408 1004401590272 4194304 < size <= 16777216 66080 937889764224 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4107 56898. MP_Allreduce 11306 983. MP_Sync 170 MP_Alltoall 1724 9394172. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_comm_split 83 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.129 178.145 178.147 qs_mol_dyn_low 1 2.0 0.003 0.012 177.585 177.597 qs_forces 11 3.9 0.022 0.028 177.368 177.376 qs_energies 11 4.9 0.006 0.027 170.783 170.796 scf_env_do_scf 11 5.9 0.007 0.024 155.308 155.312 scf_env_do_scf_inner_loop 118 6.6 0.007 0.023 119.613 119.616 velocity_verlet 10 3.0 0.004 0.023 114.207 114.213 dbcsr_multiply_generic 2527 12.6 0.183 0.186 82.276 83.231 qs_scf_new_mos 118 7.6 0.001 0.001 82.815 83.145 qs_scf_loop_do_ot 118 8.6 0.001 0.001 82.814 83.144 ot_scf_mini 118 9.6 0.005 0.011 78.629 79.000 multiply_cannon 2527 13.6 0.507 0.539 62.292 66.648 multiply_cannon_loop 2527 14.6 0.863 0.890 58.982 61.245 ot_mini 118 10.6 0.001 0.001 43.158 43.531 init_scf_loop 11 6.9 0.001 0.004 35.573 35.579 mp_waitall_1 171878 16.6 25.196 34.659 25.196 34.659 prepare_preconditioner 11 7.9 0.000 0.000 31.537 31.591 make_preconditioner 11 8.9 0.000 0.003 31.537 31.591 rebuild_ks_matrix 129 8.3 0.001 0.001 30.224 30.692 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.019 30.224 30.692 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.194 30.629 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.242 27.674 multiply_cannon_multrec 20216 15.6 13.565 16.594 22.231 25.174 multiply_cannon_metrocomm3 20216 15.6 0.060 0.064 15.388 24.889 qs_ot_get_derivative 118 11.6 0.001 0.002 23.151 23.529 qs_ot_get_p 129 10.4 0.007 0.025 20.818 21.257 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.099 21.080 apply_single 129 13.6 0.001 0.001 20.098 21.079 ot_diis_step 118 11.6 0.018 0.018 19.903 19.904 qs_ot_p2m_diag 83 11.4 0.266 0.272 16.431 16.441 multiply_cannon_sync_h2d 20216 15.6 14.334 15.886 14.334 15.886 make_m2s 5054 13.6 0.084 0.090 14.818 15.710 make_images 5054 14.6 1.193 1.322 14.581 15.472 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.391 15.392 cp_fm_cholesky_invert 11 10.9 14.808 14.818 14.808 14.818 sum_up_and_integrate 129 10.3 0.134 0.145 14.262 14.313 integrate_v_rspace 129 11.3 0.003 0.004 14.128 14.182 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.160 13.202 calculate_rho_elec 129 8.7 0.133 0.148 13.159 13.201 cp_fm_diag_elpa 83 13.4 0.000 0.001 12.149 12.151 cp_fm_redistribute_end 83 14.4 4.591 12.066 4.609 12.070 cp_fm_diag_elpa_base 83 14.4 7.021 11.444 7.439 11.929 init_scf_run 11 5.9 0.000 0.001 10.412 10.413 scf_env_initial_rho_setup 11 6.9 0.001 0.002 10.412 10.412 make_images_data 5054 15.6 0.061 0.069 9.075 10.322 hybrid_alltoall_any 5240 16.5 0.433 1.991 7.948 9.582 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.051 9.307 multiply_cannon_metrocomm4 17689 15.6 0.062 0.072 3.490 9.297 mp_irecv_dv 50625 16.2 3.367 9.044 3.367 9.044 dbcsr_mm_accdrv_process 41830 16.2 4.333 5.246 8.125 8.291 pw_transfer 1559 11.6 0.086 0.106 7.855 7.985 grid_integrate_task_list 129 12.3 7.359 7.891 7.359 7.891 fft_wrap_pw1pw2 1301 12.7 0.010 0.012 7.630 7.763 cp_fm_cholesky_decompose 22 10.9 7.519 7.555 7.519 7.555 cp_fm_upper_to_full 105 14.5 5.842 7.540 5.842 7.540 wfi_extrapolate 11 7.9 0.001 0.001 7.409 7.409 density_rs2pw 129 9.7 0.006 0.006 6.591 7.085 fft_wrap_pw1pw2_140 527 13.2 0.481 0.534 6.696 6.841 dbcsr_complete_redistribute 395 12.7 1.172 1.198 4.609 6.378 fft3d_ps 1301 14.7 2.712 2.918 5.888 5.978 calculate_dm_sparse 129 9.5 0.001 0.002 5.776 5.878 rs_pw_transfer 1054 12.0 0.014 0.014 5.123 5.580 grid_collocate_task_list 129 9.7 5.112 5.510 5.112 5.510 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.440 5.445 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 4.692 5.360 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.433 5.199 mp_alltoall_d11v 2423 14.1 4.261 4.811 4.261 4.811 mp_sum_l 7930 13.1 3.375 4.796 3.375 4.796 mp_allgather_i34 2527 14.6 1.825 4.690 1.825 4.690 potential_pw2rs 129 12.3 0.020 0.022 4.579 4.627 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.507 4.626 qs_ot_get_orbitals 118 10.6 0.001 0.001 4.101 4.142 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 2.323 4.063 mp_alltoall_i22 718 14.1 1.970 3.880 1.970 3.880 qs_energies_init_hamiltonians 11 5.9 0.005 0.019 3.731 3.740 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=178.147000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=888.636364, yerr=10.890135 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 4.353788E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5977344 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.151517E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1143192 MPI messages size (bytes): total size 2.023815E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.770319E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 319024 36042702848 131072 < size <= 4194304 715736 785529176064 4194304 < size <= 16777216 70320 665379241840 16777216 < size 30720 536870912000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4075 57332. MP_Allreduce 11226 1068. MP_Sync 170 MP_Alltoall 1712 12503084. MP_SendRecv 5888 75008. MP_ISendRecv 5888 75008. MP_Wait 22442 MP_comm_split 83 MP_ISend 14952 244818. MP_IRecv 14952 244818. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.034 0.056 190.329 190.331 qs_mol_dyn_low 1 2.0 0.003 0.004 189.786 189.798 qs_forces 11 3.9 0.003 0.005 189.672 189.678 qs_energies 11 4.9 0.003 0.010 182.587 182.597 scf_env_do_scf 11 5.9 0.001 0.002 165.746 165.756 velocity_verlet 10 3.0 0.002 0.002 126.086 126.089 scf_env_do_scf_inner_loop 117 6.6 0.003 0.009 118.145 118.147 qs_scf_new_mos 117 7.6 0.001 0.001 82.039 82.400 qs_scf_loop_do_ot 117 8.6 0.001 0.001 82.038 82.399 dbcsr_multiply_generic 2507 12.6 0.189 0.192 80.113 80.880 ot_scf_mini 117 9.6 0.004 0.004 77.510 77.825 multiply_cannon 2507 13.6 0.555 0.592 55.147 58.090 multiply_cannon_loop 2507 14.6 1.186 1.217 50.985 52.793 init_scf_loop 11 6.9 0.001 0.002 47.475 47.479 prepare_preconditioner 11 7.9 0.000 0.000 43.374 43.407 make_preconditioner 11 8.9 0.000 0.001 43.373 43.407 ot_mini 117 10.6 0.001 0.001 42.906 43.226 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.984 41.923 multiply_cannon_multrec 30084 15.6 13.951 19.396 25.837 30.736 rebuild_ks_matrix 128 8.3 0.001 0.001 29.375 29.633 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.018 29.375 29.632 mp_waitall_1 147882 16.7 17.783 28.608 17.783 28.608 qs_ks_update_qs_env 128 7.6 0.001 0.001 26.545 26.775 qs_ot_get_derivative 117 11.6 0.001 0.002 23.189 23.513 make_m2s 5014 13.6 0.098 0.104 20.384 21.620 make_images 5014 14.6 1.928 2.249 20.073 21.309 qs_ot_get_p 128 10.4 0.001 0.001 20.745 21.072 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 19.053 19.686 apply_single 128 13.6 0.001 0.001 19.053 19.686 ot_diis_step 117 11.6 0.017 0.018 19.586 19.588 cp_fm_cholesky_invert 11 10.9 17.020 17.028 17.020 17.028 qs_ot_p2m_diag 83 11.4 0.343 0.390 16.400 16.457 cp_fm_upper_to_full 105 14.7 11.010 16.283 11.010 16.283 multiply_cannon_metrocomm3 30084 15.6 0.047 0.049 6.576 15.599 cp_dbcsr_syevd 83 12.4 0.005 0.005 15.066 15.067 sum_up_and_integrate 128 10.3 0.140 0.151 14.316 14.344 integrate_v_rspace 128 11.3 0.003 0.003 14.176 14.209 qs_rho_update_rho_low 128 7.7 0.001 0.001 13.406 13.447 calculate_rho_elec 128 8.7 0.175 0.190 13.405 13.446 dbcsr_complete_redistribute 395 12.7 1.497 1.617 9.119 12.890 make_images_data 5014 15.6 0.064 0.068 10.987 12.766 multiply_cannon_sync_h2d 30084 15.6 11.692 12.597 11.692 12.597 dbcsr_mm_accdrv_process 62264 16.2 7.309 8.105 11.466 11.976 hybrid_alltoall_any 5200 16.5 0.513 2.069 9.885 11.970 cp_fm_diag_elpa 83 13.4 0.000 0.001 11.804 11.807 cp_fm_redistribute_end 83 14.4 2.051 11.712 2.071 11.717 cp_fm_diag_elpa_base 83 14.4 9.016 11.045 9.607 11.546 copy_fm_to_dbcsr 209 11.7 0.002 0.002 7.662 11.344 init_scf_run 11 5.9 0.000 0.001 10.893 10.895 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.892 10.895 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.367 9.920 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 9.632 9.862 mp_alltoall_i22 716 14.1 5.540 9.175 5.540 9.175 pw_transfer 1547 11.6 0.085 0.100 8.168 8.269 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 7.943 8.045 cp_fm_cholesky_decompose 22 10.9 7.872 7.961 7.872 7.961 grid_integrate_task_list 128 12.3 7.524 7.851 7.524 7.851 wfi_extrapolate 11 7.9 0.001 0.001 7.763 7.764 fft_wrap_pw1pw2_140 523 13.2 0.481 0.487 6.979 7.108 multiply_cannon_metrocomm4 25070 15.6 0.076 0.086 2.832 6.795 density_rs2pw 128 9.7 0.006 0.006 6.496 6.743 mp_irecv_dv 76098 16.2 2.687 6.537 2.687 6.537 calculate_dm_sparse 128 9.5 0.001 0.002 6.227 6.308 fft3d_ps 1291 14.7 2.800 2.904 6.173 6.236 mp_alltoall_d11v 2415 14.1 5.087 6.038 5.087 6.038 grid_collocate_task_list 128 9.7 5.212 5.542 5.212 5.542 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.471 5.508 rs_pw_transfer 1046 11.9 0.013 0.014 4.814 5.090 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.457 4.550 potential_pw2rs 128 12.3 0.022 0.023 4.483 4.512 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.354 4.444 qs_energies_init_hamiltonians 11 5.9 0.001 0.002 4.434 4.435 qs_ot_get_orbitals 117 10.6 0.001 0.001 4.266 4.327 mp_allgather_i34 2507 14.6 2.274 3.820 2.274 3.820 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=190.331000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1085.272727, yerr=18.844295 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430460020736 0.0% 0.0% 100.0% flops 32 x 32 x 32 1958505086976 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986244964352 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992000282624 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753956716544 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613089636352 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239146475520 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239146475520 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911124992000 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.228663E+12 0.0% 0.0% 100.0% flops max/rank 5.909858E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806316384 0.0% 0.0% 100.0% number of processed stacks 1976192 0.0% 0.0% 100.0% average stack size 0.0 0.0 3444.2 marketing flops 145.646636E+12 ------------------------------------------------------------------------------- # multiplications 2527 max memory usage/rank 1.523454E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 242592 MPI messages size (bytes): total size 1.341705E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.530704E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 114816 60196651008 4194304 < size <= 16777216 105840 554906419200 16777216 < size 20352 726591885696 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 9003 51. MP_Alltoall 9708 795382. MP_ISend 40388 2101966. MP_IRecv 40388 2101070. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4024 57898. MP_Allreduce 11057 1172. MP_Sync 87 MP_Alltoall 1724 18848418. MP_SendRecv 3870 122880. MP_ISendRecv 3870 122880. MP_Wait 16244 MP_ISend 10760 423501. MP_IRecv 10760 423501. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 178.542 178.543 qs_mol_dyn_low 1 2.0 0.003 0.004 178.114 178.126 qs_forces 11 3.9 0.003 0.003 177.953 177.956 qs_energies 11 4.9 0.001 0.001 170.511 170.520 scf_env_do_scf 11 5.9 0.001 0.001 153.133 153.143 velocity_verlet 10 3.0 0.033 0.038 117.334 117.341 scf_env_do_scf_inner_loop 118 6.6 0.003 0.008 115.736 115.738 qs_scf_new_mos 118 7.6 0.001 0.001 79.159 79.241 qs_scf_loop_do_ot 118 8.6 0.001 0.001 79.158 79.240 dbcsr_multiply_generic 2527 12.6 0.184 0.189 76.661 77.162 ot_scf_mini 118 9.6 0.004 0.004 74.643 74.732 multiply_cannon 2527 13.6 0.592 0.630 55.784 60.330 multiply_cannon_loop 2527 14.6 0.449 0.459 50.694 51.667 ot_mini 118 10.6 0.001 0.001 41.050 41.140 init_scf_loop 11 6.9 0.000 0.000 37.229 37.232 mp_waitall_1 126780 16.7 27.349 35.392 27.349 35.392 prepare_preconditioner 11 7.9 0.000 0.000 33.325 33.353 make_preconditioner 11 8.9 0.000 0.000 33.325 33.353 make_full_inverse_cholesky 11 9.9 0.000 0.000 31.211 31.475 rebuild_ks_matrix 129 8.3 0.001 0.001 29.183 29.280 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.018 29.183 29.279 qs_ks_update_qs_env 129 7.6 0.001 0.001 26.620 26.716 multiply_cannon_multrec 10108 15.6 10.513 14.741 17.810 21.540 qs_ot_get_derivative 118 11.6 0.001 0.002 20.578 20.673 ot_diis_step 118 11.6 0.020 0.020 20.383 20.385 qs_ot_get_p 129 10.4 0.001 0.001 20.214 20.308 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 19.918 20.262 apply_single 129 13.6 0.001 0.001 19.917 20.262 multiply_cannon_metrocomm3 10108 15.6 0.023 0.024 12.777 19.818 make_m2s 5054 13.6 0.069 0.074 16.976 19.797 make_images 5054 14.6 2.349 2.878 16.665 19.493 cp_fm_cholesky_invert 11 10.9 19.294 19.301 19.294 19.301 qs_ot_p2m_diag 83 11.4 0.496 0.503 16.045 16.059 cp_dbcsr_syevd 83 12.4 0.005 0.005 14.868 14.870 sum_up_and_integrate 129 10.3 0.183 0.193 14.401 14.447 integrate_v_rspace 129 11.3 0.003 0.004 14.218 14.275 qs_rho_update_rho_low 129 7.7 0.001 0.001 13.610 13.645 calculate_rho_elec 129 8.7 0.260 0.271 13.609 13.644 make_images_data 5054 15.6 0.053 0.060 10.393 13.433 hybrid_alltoall_any 5240 16.5 0.820 3.604 10.123 12.738 multiply_cannon_sync_h2d 10108 15.6 11.638 12.661 11.638 12.661 cp_fm_diag_elpa 83 13.4 0.000 0.000 11.605 11.615 cp_fm_diag_elpa_base 83 14.4 11.340 11.440 11.593 11.604 init_scf_run 11 5.9 0.000 0.001 10.513 10.513 scf_env_initial_rho_setup 11 6.9 0.001 0.001 10.513 10.513 cp_fm_cholesky_decompose 22 10.9 8.345 8.458 8.345 8.458 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 8.367 8.439 multiply_cannon_metrocomm1 10108 15.6 0.029 0.029 4.836 8.264 grid_integrate_task_list 129 12.3 7.815 8.149 7.815 8.149 pw_transfer 1559 11.6 0.085 0.092 8.122 8.140 mp_allgather_i34 2527 14.6 3.286 8.080 3.286 8.080 fft_wrap_pw1pw2 1301 12.7 0.010 0.010 7.899 7.923 wfi_extrapolate 11 7.9 0.001 0.001 7.585 7.585 dbcsr_mm_accdrv_process 20926 16.1 2.650 3.466 6.926 7.549 fft_wrap_pw1pw2_140 527 13.2 0.504 0.526 6.838 6.868 density_rs2pw 129 9.7 0.005 0.006 6.275 6.554 calculate_dm_sparse 129 9.5 0.001 0.001 6.175 6.252 fft3d_ps 1301 14.7 2.742 2.819 6.052 6.088 grid_collocate_task_list 129 9.7 5.530 5.879 5.530 5.879 dbcsr_complete_redistribute 395 12.7 2.122 2.184 5.327 5.590 mp_alltoall_d11v 2423 14.1 5.001 5.538 5.001 5.538 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.341 5.366 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 5.269 5.271 rs_pw_transfer 1054 12.0 0.013 0.013 4.383 4.674 multiply_cannon_metrocomm4 7581 15.6 0.024 0.027 1.878 4.507 mp_irecv_dv 29086 15.9 1.841 4.427 1.841 4.427 potential_pw2rs 129 12.3 0.026 0.027 4.306 4.323 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.221 4.247 qs_ot_get_orbitals 118 10.6 0.001 0.001 3.851 3.888 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 3.555 3.869 copy_fm_to_dbcsr 209 11.7 0.002 0.002 3.454 3.762 copy_dbcsr_to_fm 186 11.8 0.004 0.004 3.648 3.730 qs_ot_get_derivative_taylor 41 13.0 0.001 0.001 3.655 3.683 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=178.543000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1423.090909, yerr=45.830626 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 11.696234E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 1964048 0.0% 0.0% 100.0% average stack size 0.0 0.0 3439.8 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 2.993664E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 100280 MPI messages size (bytes): total size 1.136195E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.330227E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 45208 35089547264 4194304 < size <= 16777216 44352 379752284160 16777216 < size 10104 721350232272 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4002 59142. MP_Allreduce 11002 1514. MP_Sync 87 MP_Alltoall 1712 36974159. MP_SendRecv 1792 218624. MP_ISendRecv 1792 218624. MP_Wait 9802 MP_ISend 6408 1080322. MP_IRecv 6408 1080322. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.069 0.086 289.169 289.169 qs_mol_dyn_low 1 2.0 0.003 0.003 288.608 288.619 qs_forces 11 3.9 0.003 0.004 288.511 288.515 qs_energies 11 4.9 0.001 0.001 279.885 279.899 scf_env_do_scf 11 5.9 0.001 0.001 257.887 257.900 velocity_verlet 10 3.0 0.008 0.009 209.064 209.072 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 133.407 133.409 init_scf_loop 11 6.9 0.000 0.000 124.220 124.223 prepare_preconditioner 11 7.9 0.000 0.000 119.463 119.494 make_preconditioner 11 8.9 0.000 0.000 119.463 119.494 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.056 116.639 qs_scf_new_mos 117 7.6 0.001 0.001 91.420 91.531 qs_scf_loop_do_ot 117 8.6 0.001 0.001 91.419 91.530 ot_scf_mini 117 9.6 0.004 0.004 86.641 86.670 dbcsr_multiply_generic 2507 12.6 0.213 0.222 83.514 84.043 cp_fm_upper_to_full 105 14.8 52.615 74.972 52.615 74.972 multiply_cannon 2507 13.6 0.702 0.733 58.838 59.402 multiply_cannon_loop 2507 14.6 0.472 0.482 55.354 56.666 ot_mini 117 10.6 0.001 0.001 44.885 44.915 dbcsr_complete_redistribute 395 12.7 3.978 4.017 29.113 41.687 copy_fm_to_dbcsr 209 11.7 0.002 0.002 25.697 38.204 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 23.361 35.717 cp_fm_cholesky_invert 11 10.9 34.098 34.105 34.098 34.105 mp_alltoall_i22 716 14.1 21.167 33.863 21.167 33.863 rebuild_ks_matrix 128 8.3 0.001 0.001 33.488 33.530 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.017 33.487 33.530 mp_waitall_1 103674 16.8 28.707 32.375 28.707 32.375 qs_ks_update_qs_env 128 7.6 0.001 0.001 31.204 31.246 qs_ot_get_p 128 10.4 0.001 0.001 26.286 26.358 qs_ot_get_derivative 117 11.6 0.002 0.002 24.687 24.717 qs_ot_p2m_diag 83 11.4 0.879 0.884 22.142 22.172 make_m2s 5014 13.6 0.080 0.083 19.976 20.777 cp_dbcsr_syevd 83 12.4 0.006 0.006 20.397 20.398 make_images 5014 14.6 3.762 3.936 19.494 20.297 multiply_cannon_metrocomm3 10028 15.6 0.024 0.024 19.195 20.278 ot_diis_step 117 11.6 0.022 0.022 20.165 20.166 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 19.403 19.596 apply_single 128 13.6 0.001 0.001 19.403 19.596 multiply_cannon_multrec 10028 15.6 10.537 12.247 17.943 18.011 cp_fm_diag_elpa 83 13.4 0.000 0.000 17.173 17.174 cp_fm_diag_elpa_base 83 14.4 12.838 14.362 17.169 17.169 sum_up_and_integrate 128 10.3 0.322 0.323 15.727 15.825 multiply_cannon_sync_h2d 10028 15.6 15.653 15.667 15.653 15.667 integrate_v_rspace 128 11.3 0.004 0.004 15.405 15.505 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.059 15.073 calculate_rho_elec 128 8.7 0.482 0.483 15.059 15.072 make_images_data 5014 15.6 0.061 0.065 10.724 12.385 hybrid_alltoall_any 5200 16.5 1.299 3.031 10.808 12.324 init_scf_run 11 5.9 0.000 0.001 11.984 11.985 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.984 11.984 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 9.621 9.650 cp_fm_cholesky_decompose 22 10.9 9.064 9.123 9.064 9.123 dbcsr_mm_accdrv_process 20762 16.1 3.712 5.410 7.168 8.996 wfi_extrapolate 11 7.9 0.001 0.001 8.740 8.740 grid_integrate_task_list 128 12.3 8.542 8.739 8.542 8.739 pw_transfer 1547 11.6 0.091 0.092 8.489 8.495 fft_wrap_pw1pw2 1291 12.7 0.011 0.011 8.254 8.261 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 7.990 7.991 fft_wrap_pw1pw2_140 523 13.2 0.540 0.547 7.305 7.319 mp_alltoall_d11v 2415 14.1 6.973 7.110 6.973 7.110 calculate_dm_sparse 128 9.5 0.001 0.001 6.667 6.769 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 6.312 6.406 grid_collocate_task_list 128 9.7 6.337 6.374 6.337 6.374 fft3d_ps 1291 14.7 2.770 2.777 6.300 6.319 copy_dbcsr_to_fm 186 11.8 0.004 0.004 6.081 6.190 density_rs2pw 128 9.7 0.005 0.005 6.114 6.142 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=289.169000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2643.272727, yerr=179.475038 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/21/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 2.766000E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 419739 0.0% 0.0% 100.0% average stack size 0.0 0.0 22952.9 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 1.261793E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 3736884. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.052 0.119 85.287 85.309 qs_energies 1 2.0 0.000 0.001 84.691 84.715 ls_scf 1 3.0 0.002 0.017 83.756 83.769 dbcsr_multiply_generic 111 6.7 0.015 0.016 72.810 72.968 multiply_cannon 111 7.7 0.018 0.021 55.885 57.100 multiply_cannon_loop 111 8.7 0.209 0.224 52.451 53.833 ls_scf_main 1 4.0 0.000 0.003 52.479 52.479 density_matrix_trs4 2 5.0 0.002 0.003 47.019 47.110 ls_scf_init_scf 1 4.0 0.000 0.001 28.224 28.225 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.147 27.201 mp_waitall_1 11031 10.9 22.693 25.614 22.693 25.614 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.040 25.058 multiply_cannon_multrec 2664 9.7 8.169 8.901 15.470 17.191 multiply_cannon_sync_h2d 2664 9.7 13.594 15.510 13.594 15.510 make_m2s 222 7.7 0.008 0.011 13.254 13.737 make_images 222 8.7 0.099 0.110 13.232 13.717 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 9.757 12.701 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 5.473 8.876 make_images_data 222 9.7 0.004 0.005 7.791 8.343 hybrid_alltoall_any 227 10.6 0.215 1.843 6.622 8.254 dbcsr_mm_accdrv_process 4760 10.4 0.508 0.617 6.921 7.874 dbcsr_mm_accdrv_process_sort 4760 11.4 6.213 7.097 6.213 7.097 calculate_norms 4752 9.8 5.514 6.129 5.514 6.129 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.051 5.178 mp_sum_l 807 5.4 3.182 4.777 3.182 4.777 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.055 3.723 mp_irecv_dv 6231 10.9 2.038 3.689 2.038 3.689 make_images_sizes 222 9.7 0.000 0.000 0.802 3.588 mp_alltoall_i44 222 10.7 0.801 3.588 0.801 3.588 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.322 3.472 arnoldi_extremal 4 6.8 0.000 0.000 3.296 3.325 arnoldi_normal_ev 4 7.8 0.001 0.002 3.296 3.325 build_subspace 16 8.4 0.009 0.012 3.201 3.203 ls_scf_post 1 4.0 0.000 0.001 3.052 3.067 ls_scf_store_result 1 5.0 0.000 0.000 2.878 2.915 dbcsr_special_finalize 555 9.7 0.005 0.006 2.310 2.774 dbcsr_merge_single_wm 555 10.7 0.457 0.592 2.302 2.766 make_images_pack 222 9.7 2.205 2.619 2.207 2.621 dbcsr_matrix_vector_mult 304 9.0 0.003 0.010 2.372 2.604 dbcsr_sort_data 658 11.4 2.103 2.533 2.103 2.533 dbcsr_matrix_vector_mult_local 304 10.0 2.070 2.458 2.072 2.460 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.204 2.287 buffer_matrices_ensure_size 222 8.7 1.759 2.071 1.759 2.071 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.732 1.735 rebuild_ks_matrix 3 7.3 0.000 0.000 1.723 1.725 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.005 1.723 1.725 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=85.309000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/22/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 5.588524E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 368848 0.0% 0.0% 100.0% average stack size 0.0 0.0 26119.8 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.102362E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.040 0.108 90.665 90.667 qs_energies 1 2.0 0.000 0.000 90.071 90.075 ls_scf 1 3.0 0.000 0.000 88.617 88.621 dbcsr_multiply_generic 111 6.7 0.015 0.015 74.684 75.035 multiply_cannon 111 7.7 0.028 0.043 52.960 56.526 ls_scf_main 1 4.0 0.000 0.000 54.398 54.408 multiply_cannon_loop 111 8.7 0.116 0.123 49.663 52.651 density_matrix_trs4 2 5.0 0.002 0.003 48.754 48.980 ls_scf_init_scf 1 4.0 0.000 0.002 30.689 30.691 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.494 29.593 mp_waitall_1 9105 10.9 20.305 29.001 20.305 29.001 multiply_cannon_multrec 1332 9.7 13.215 17.177 22.437 27.540 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.058 27.070 multiply_cannon_metrocomm3 1332 9.7 0.006 0.008 11.355 19.979 make_m2s 222 7.7 0.006 0.008 14.938 15.596 make_images 222 8.7 1.562 1.932 14.908 15.566 dbcsr_mm_accdrv_process 4041 10.4 0.311 0.454 8.820 10.373 dbcsr_mm_accdrv_process_sort 4041 11.4 8.411 9.918 8.411 9.918 make_images_data 222 9.7 0.004 0.004 8.362 9.331 hybrid_alltoall_any 227 10.6 0.523 2.441 7.795 8.688 mp_sum_l 807 5.4 5.505 8.680 5.505 8.680 multiply_cannon_metrocomm4 1221 9.7 0.006 0.008 3.244 7.707 mp_irecv_dv 3311 11.0 3.223 7.642 3.223 7.642 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.213 6.831 calculate_norms 2376 9.8 6.022 6.718 6.022 6.718 multiply_cannon_sync_h2d 1332 9.7 4.820 6.011 4.820 6.011 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.072 5.290 arnoldi_extremal 4 6.8 0.000 0.000 4.696 4.721 arnoldi_normal_ev 4 7.8 0.001 0.005 4.696 4.721 build_subspace 16 8.4 0.014 0.021 4.440 4.442 ls_scf_post 1 4.0 0.000 0.000 3.529 3.534 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.164 3.405 ls_scf_store_result 1 5.0 0.000 0.000 3.242 3.354 dbcsr_matrix_vector_mult_local 304 10.0 2.736 3.214 2.738 3.216 multiply_cannon_metrocomm1 1332 9.7 0.003 0.004 1.214 3.026 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.497 2.592 make_images_pack 222 9.7 2.020 2.419 2.022 2.421 mp_allgather_i34 111 8.7 0.992 2.162 0.992 2.162 dbcsr_sort_data 436 11.2 1.833 2.024 1.833 2.024 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.860 1.862 dbcsr_data_new 4174 10.1 1.620 1.858 1.620 1.858 rebuild_ks_matrix 3 7.3 0.000 0.000 1.847 1.850 qs_ks_build_kohn_sham_matrix 3 8.3 0.001 0.009 1.847 1.850 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=90.667000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1748.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/23/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 8.404608E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 353133 0.0% 0.0% 100.0% average stack size 0.0 0.0 27282.1 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.703647E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.050 0.091 94.251 94.252 qs_energies 1 2.0 0.002 0.014 93.563 93.595 ls_scf 1 3.0 0.003 0.021 92.165 92.185 dbcsr_multiply_generic 111 6.7 0.015 0.016 76.634 76.940 ls_scf_main 1 4.0 0.000 0.002 57.447 57.456 multiply_cannon 111 7.7 0.040 0.100 53.038 56.485 multiply_cannon_loop 111 8.7 0.100 0.106 49.338 53.121 density_matrix_trs4 2 5.0 0.002 0.012 51.605 51.769 mp_waitall_1 7281 11.0 23.843 34.288 23.843 34.288 ls_scf_init_scf 1 4.0 0.000 0.002 31.092 31.105 ls_scf_init_matrix_S 1 5.0 0.000 0.001 29.544 29.623 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.115 27.131 multiply_cannon_multrec 888 9.7 12.661 15.110 21.180 24.201 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 10.969 23.405 make_m2s 222 7.7 0.006 0.006 16.875 18.239 make_images 222 8.7 1.969 2.288 16.836 18.199 hybrid_alltoall_any 227 10.6 0.622 2.872 9.346 10.681 make_images_data 222 9.7 0.003 0.004 9.645 10.680 dbcsr_mm_accdrv_process 3754 10.4 0.238 0.427 8.052 9.246 mp_sum_l 807 5.4 5.204 9.220 5.204 9.220 dbcsr_mm_accdrv_process_sort 3754 11.4 7.679 8.819 7.679 8.819 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.059 7.538 multiply_cannon_sync_h2d 888 9.7 6.044 7.294 6.044 7.294 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.394 6.733 mp_irecv_dv 2335 11.1 2.379 6.678 2.379 6.678 multiply_cannon_metrocomm1 888 9.7 0.003 0.003 3.856 6.623 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.902 5.156 arnoldi_extremal 4 6.8 0.000 0.000 5.027 5.050 arnoldi_normal_ev 4 7.8 0.001 0.004 5.027 5.049 build_subspace 16 8.4 0.014 0.020 4.722 4.729 calculate_norms 1584 9.8 4.268 4.629 4.268 4.629 mp_allgather_i34 111 8.7 1.526 3.886 1.526 3.886 dbcsr_matrix_vector_mult 304 9.0 0.005 0.017 3.414 3.742 ls_scf_post 1 4.0 0.003 0.021 3.624 3.647 dbcsr_matrix_vector_mult_local 304 10.0 3.014 3.585 3.016 3.587 ls_scf_store_result 1 5.0 0.000 0.000 3.326 3.438 ls_scf_dm_to_ks 2 5.0 0.000 0.001 2.715 2.802 make_images_pack 222 9.7 1.815 2.141 1.818 2.144 dbcsr_sort_data 325 11.1 1.894 2.043 1.894 2.043 qs_ks_update_qs_env 3 6.3 0.000 0.000 1.996 2.010 dbcsr_data_release 9322 10.9 1.295 2.000 1.295 2.000 rebuild_ks_matrix 3 7.3 0.000 0.000 1.978 1.992 qs_ks_build_kohn_sham_matrix 3 8.3 0.002 0.017 1.978 1.992 make_images_sizes 222 9.7 0.000 0.000 0.893 1.977 mp_alltoall_i44 222 10.7 0.893 1.977 0.893 1.977 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=94.252000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2198.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/24/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 10.747127E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 369794 0.0% 0.0% 100.0% average stack size 0.0 0.0 26053.0 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 3.320418E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.109 0.169 96.913 96.915 qs_energies 1 2.0 0.000 0.000 95.944 95.958 ls_scf 1 3.0 0.000 0.001 94.271 94.285 dbcsr_multiply_generic 111 6.7 0.017 0.018 78.184 78.457 ls_scf_main 1 4.0 0.000 0.000 58.457 58.458 multiply_cannon 111 7.7 0.053 0.101 51.485 56.423 density_matrix_trs4 2 5.0 0.002 0.003 52.473 52.621 multiply_cannon_loop 111 8.7 0.115 0.126 46.349 49.371 ls_scf_init_scf 1 4.0 0.000 0.002 32.561 32.563 ls_scf_init_matrix_S 1 5.0 0.000 0.002 31.415 31.486 mp_waitall_1 6369 11.0 22.548 29.911 22.548 29.911 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 28.909 28.922 multiply_cannon_multrec 1332 9.7 14.228 17.526 22.080 25.575 make_m2s 222 7.7 0.007 0.008 21.064 22.550 make_images 222 8.7 3.126 3.595 21.013 22.503 multiply_cannon_metrocomm3 1332 9.7 0.003 0.004 9.218 16.937 make_images_data 222 9.7 0.004 0.004 11.810 13.414 hybrid_alltoall_any 227 10.6 0.800 3.842 11.061 13.241 dbcsr_mm_accdrv_process 3641 10.4 0.231 0.425 7.492 9.009 dbcsr_mm_accdrv_process_sort 3641 11.4 7.114 8.590 7.114 8.590 mp_sum_l 807 5.4 4.065 7.565 4.065 7.565 multiply_cannon_sync_h2d 1332 9.7 5.488 6.143 5.488 6.143 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.082 5.997 mp_irecv_dv 3229 10.9 2.059 5.925 2.059 5.925 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.137 5.877 arnoldi_extremal 4 6.8 0.000 0.000 5.219 5.232 arnoldi_normal_ev 4 7.8 0.001 0.005 5.219 5.232 build_subspace 16 8.4 0.014 0.021 4.883 4.891 mp_allgather_i34 111 8.7 2.264 4.770 2.264 4.770 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 2.351 4.762 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.510 4.668 calculate_norms 2376 9.8 4.194 4.503 4.194 4.503 dbcsr_matrix_vector_mult 304 9.0 0.006 0.016 3.563 3.859 dbcsr_matrix_vector_mult_local 304 10.0 3.182 3.681 3.184 3.683 dbcsr_sort_data 658 11.4 3.041 3.421 3.041 3.421 ls_scf_post 1 4.0 0.006 0.016 3.253 3.267 dbcsr_special_finalize 555 9.7 0.006 0.006 2.781 3.260 dbcsr_merge_single_wm 555 10.7 0.529 0.656 2.773 3.252 ls_scf_store_result 1 5.0 0.000 0.000 2.974 3.049 ls_scf_dm_to_ks 2 5.0 0.000 0.006 2.894 2.954 dbcsr_data_release 10477 10.7 1.572 2.392 1.572 2.392 dbcsr_finalize 304 7.8 0.049 0.061 1.793 1.979 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=96.915000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2724.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/25/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 15.383312E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 336818 0.0% 0.0% 100.0% average stack size 0.0 0.0 28603.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 4.624925E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.089 98.766 98.786 qs_energies 1 2.0 0.000 0.000 97.959 97.966 ls_scf 1 3.0 0.000 0.000 96.041 96.047 dbcsr_multiply_generic 111 6.7 0.017 0.018 77.698 77.852 ls_scf_main 1 4.0 0.000 0.000 61.791 61.791 multiply_cannon 111 7.7 0.067 0.137 54.990 60.160 density_matrix_trs4 2 5.0 0.002 0.002 54.817 54.898 multiply_cannon_loop 111 8.7 0.069 0.079 50.444 51.913 mp_waitall_1 5436 11.0 26.482 32.215 26.482 32.215 ls_scf_init_scf 1 4.0 0.000 0.000 30.655 30.658 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.467 29.509 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.300 27.308 multiply_cannon_multrec 444 9.7 13.948 16.586 20.972 24.658 make_m2s 222 7.7 0.005 0.005 17.838 20.340 make_images 222 8.7 3.715 4.412 17.776 20.279 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 11.068 15.980 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.077 14.806 make_images_data 222 9.7 0.003 0.004 10.138 12.479 hybrid_alltoall_any 227 10.6 0.789 3.771 9.829 12.364 multiply_cannon_sync_h2d 444 9.7 6.494 8.828 6.494 8.828 dbcsr_mm_accdrv_process 3003 10.4 0.180 0.366 6.733 7.860 dbcsr_mm_accdrv_process_sort 3003 11.4 6.408 7.497 6.408 7.497 mp_allgather_i34 111 8.7 2.785 7.004 2.785 7.004 arnoldi_extremal 4 6.8 0.000 0.000 5.913 5.919 arnoldi_normal_ev 4 7.8 0.001 0.005 5.913 5.919 mp_sum_l 807 5.4 2.901 5.689 2.901 5.689 build_subspace 16 8.4 0.015 0.019 5.531 5.540 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.566 4.706 dbcsr_matrix_vector_mult 304 9.0 0.007 0.017 4.202 4.440 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 2.019 4.362 dbcsr_matrix_vector_mult_local 304 10.0 3.694 4.157 3.696 4.159 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.634 4.110 mp_irecv_dv 1241 11.2 1.614 4.089 1.614 4.089 calculate_norms 792 9.8 3.548 3.693 3.548 3.693 ls_scf_post 1 4.0 0.000 0.000 3.594 3.601 make_images_sizes 222 9.7 0.000 0.000 1.051 3.551 mp_alltoall_i44 222 10.7 1.051 3.551 1.051 3.551 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.393 3.478 ls_scf_store_result 1 5.0 0.000 0.000 3.382 3.417 dbcsr_finalize 304 7.8 0.062 0.078 2.211 2.318 dbcsr_merge_all 275 8.9 0.476 0.528 2.060 2.152 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=98.786000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3627.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/0f4c3be663d366d31f5e87b3e15a929b1755fd76_performance_tests/26/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 30.358840E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 339931 0.0% 0.0% 100.0% average stack size 0.0 0.0 28341.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 8.886833E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.168 0.186 107.716 107.717 qs_energies 1 2.0 0.000 0.000 106.108 106.123 ls_scf 1 3.0 0.000 0.000 103.247 103.262 dbcsr_multiply_generic 111 6.7 0.024 0.027 77.418 77.553 ls_scf_main 1 4.0 0.000 0.000 65.773 65.774 density_matrix_trs4 2 5.0 0.002 0.003 56.918 56.993 multiply_cannon 111 7.7 0.198 0.300 49.474 50.481 multiply_cannon_loop 111 8.7 0.067 0.069 46.127 47.873 ls_scf_init_scf 1 4.0 0.000 0.000 33.821 33.821 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.494 32.516 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.695 29.706 mp_waitall_1 4527 11.1 21.953 26.039 21.953 26.039 make_m2s 222 7.7 0.005 0.005 23.849 24.719 make_images 222 8.7 4.573 4.976 23.743 24.612 multiply_cannon_multrec 444 9.7 17.826 18.430 22.416 23.000 hybrid_alltoall_any 227 10.6 1.663 3.640 12.924 15.462 make_images_data 222 9.7 0.003 0.003 13.109 15.413 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.270 11.513 multiply_cannon_sync_h2d 444 9.7 8.844 8.880 8.844 8.880 arnoldi_extremal 4 6.8 0.000 0.000 7.439 7.452 arnoldi_normal_ev 4 7.8 0.002 0.008 7.439 7.452 build_subspace 16 8.4 0.026 0.037 6.892 6.901 dbcsr_matrix_vector_mult 304 9.0 0.009 0.025 5.547 5.675 dbcsr_matrix_vector_mult_local 304 10.0 5.041 5.353 5.043 5.356 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.057 5.313 ls_scf_dm_to_ks 2 5.0 0.000 0.000 4.764 4.852 dbcsr_mm_accdrv_process 1814 10.4 0.186 0.325 4.420 4.542 dbcsr_mm_accdrv_process_sort 1814 11.4 4.116 4.244 4.116 4.244 ls_scf_post 1 4.0 0.000 0.000 3.654 3.668 make_images_sizes 222 9.7 0.000 0.000 1.426 3.440 mp_alltoall_i44 222 10.7 1.426 3.440 1.426 3.440 ls_scf_store_result 1 5.0 0.000 0.000 3.399 3.419 calculate_norms 792 9.8 3.243 3.272 3.243 3.272 dbcsr_finalize 304 7.8 0.082 0.089 3.066 3.109 mp_allgather_i34 111 8.7 0.996 3.085 0.996 3.085 mp_sum_l 807 5.4 1.787 3.013 1.787 3.013 dbcsr_merge_all 275 8.9 0.889 0.914 2.851 2.886 dbcsr_data_release 12724 10.6 2.326 2.871 2.326 2.871 dbcsr_complete_redistribute 5 7.6 1.439 1.469 2.752 2.838 qs_energies_init_hamiltonians 1 3.0 0.000 0.001 2.831 2.831 matrix_ls_to_qs 2 6.0 0.000 0.000 2.392 2.496 dbcsr_sort_data 325 11.1 2.441 2.483 2.441 2.483 dbcsr_new_transposed 4 7.5 0.243 0.253 2.284 2.296 dbcsr_frobenius_norm 74 6.6 2.056 2.135 2.201 2.250 dbcsr_add_d 103 6.2 0.000 0.000 2.132 2.201 dbcsr_add_anytype 103 7.2 0.860 0.892 2.132 2.201 qs_ks_update_qs_env 3 6.3 0.000 0.000 2.193 2.194 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=107.717000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6857.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: 0f4c3be663d366d31f5e87b3e15a929b1755fd76 Summary: empty Status: OK